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Vancomycin (1404-90-6)

Identification
Name:Vancomycin
Synonyms:22H-8,11:18,21-Dietheno-23,36-(iminomethano)-13,16:31,35-dimetheno-1H,16H-[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine-26-carboxylicacid, 3-(2-amino-2-oxoethyl)-44-[[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-a-L-lyxo-hexopyranosyl)-b-D-glucopyranosyl]oxy]-10,19-dichloro-2,3,4,5,6,7,23,24,25,26,36,37,38,38a-tetradecahydro-7,22,28,30,32-pentahydroxy-6-[[4-methyl-2-(methylamino)-1-oxopentyl]amino]-2,5,24,38,39-pentaoxo-,[3S-[3R*,6S*(S*),7S*,22S*,23R*,26R*,36S*,38aS*]]-;Diatracin;Vancocin;VancocinCP;Vancocine;Vancoled;Vancoplus;
CAS:1404-90-6
EINECS: 215-772-6
Molecular Formula: C66H75Cl2N9O24
Molecular Weight: 1449.2635
InChI: InChI=1/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
Molecular Structure: (C66H75Cl2N9O24) 22H-8,11:18,21-Dietheno-23,36-(iminomethano)-13,16:31,35-dimetheno-1H,16H-[1,6,9]oxadiazacyclohexade...
Properties
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:1.65 g/cm3
Appearance:Almost white powder
Specification:

The Vancomycin, with the CAS registry number 1404-90-6, has the systematic name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-22-(2-a mino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~ .1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name).

The physical properties of this chemical are as below: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 33; (7)#H bond donors: 21; (8)#Freely Rotating Bonds: 23; (9)Polar Surface Area: 530.49; (10)Index of Refraction: 1.735; (11)Molar Refractivity: 350.837 cm3; (12)Molar Volume: 874.685 cm3; (13)Polarizability: 139.083×10-24 cm3; (14)Surface Tension: 105.146 dyne/cm; (15)Density: 1.657 g/cm3; (16)Exact Mass: 1447.4302; (17)MonoIsotopic Mass: 1447.4302; (18)Topological Polar Surface Area: 531; (19)Heavy Atom Count: 101; (20)Complexity: 2960.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O) O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
(2)Isomeric SMILES: C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
(3)InChI: InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-   26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
(4)InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-N 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
infant TDLo intravenous 30mg/kg/20M-C (30mg/kg) LUNGS, THORAX, OR RESPIRATION: CYANOSIS

CARDIAC: OTHER CHANGES		 Archives of Disease in Childhood. Vol. 73, Pg. F123, 1995.
infant TDLo intravenous 119mg/kg (119mg/kg) CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP

VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION

LUNGS, THORAX, OR RESPIRATION: CYANOSIS		 Journal of Toxicology, Clinical Toxicology. Vol. 34, Pg. 83, 1996.
 
infant TDLo intravenous 295mg/kg/3D-I (295mg/kg) KIDNEY, URETER, AND BLADDER: INTERSTITIAL NEPHRITIS Journal of Toxicology, Clinical Toxicology. Vol. 30, Pg. 285, 1992.
 
man TDLo intravenous 15mg/kg/2H-C (15mg/kg) VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Annals of Pharmacotherpy. Vol. 33, Pg. 1043, 1999.
 
mouse LD50 intraperitoneal 1734mg/kg (1734mg/kg)   "Index of Antibiotics from Actinomycetes," Umezawa, H. et al., eds., Tokyo, Univ. of Tokyo Press, 1967Vol. -, Pg. 675, 1967.
mouse LD50 intravenous 430mg/kg (430mg/kg)   Journal of Antibiotics. Vol. 43, Pg. 913, 1990.
 
mouse LD50 subcutaneous 5gm/kg (5000mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 1, Pg. 315, 1980.
women TDLo intravenous 15mg/kg/90M-C (15mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE" New England Journal of Medicine. Vol. 313, Pg. 756, 1985.
 
women TDLo intravenous 170mg/kg/19D- (170mg/kg) BLOOD: AGRANULOCYTOSIS Canadian Medical Association Journal. Vol. 132, Pg. 39, 1985.
 
women TDLo multiple routes 30mg/kg/2D-I (30mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" Annals of Internal Medicine. Vol. 115, Pg. 410, 1991.
 

Flash Point: °C
Safety Data
 

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