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Pneumocandin B0 (135575-42-7)

Identification
Name:Pneumocandin B0
Synonyms:L 688786;L-Proline, (4R,5R)-N2-[(10R,12S)-10,12-dimethyl-1-oxotetradecyl]-4,5-dihydroxy-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-(3R)-3-hydroxy-L-glutaminyl-3-hydroxy-,(6?;1)-lactam, (3S)-;N-{(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-[(1S)-1-hydroxyethyl]-5,8,14,19,22,25- hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-;Echinocandin lipopeptide derivative;Hydroxy Echinocandin;
CAS:135575-42-7
Molecular Formula: C50H80N8O17
Molecular Weight: 1065.21
InChI: InChI=1/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25?,26?,27-,30+,31-,32-,33-,34-,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1
Molecular Structure: (C50H80N8O17) L 688786;L-Proline, (4R,5R)-N2-[(10R,12S)-10,12-dimethyl-1-oxotetradecyl]-4,5-dihydroxy-L-ornithyl-L...
Properties
Flash Point: 826.5°C
Boiling Point: 1442.9°Cat760mmHg
Density:1.41g/cm3
Refractive index:1.629
Specification:

The Pneumocandin B0, with the CAS registry number 135575-42-7, has the systematic name of N-{(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-[(1S)-1-hydroxyethyl]-5,8,14,19,22,25- hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide. It belongs to the product category of Antifungals. And the molecular formula of the chemical is C50H80N8O17.

The characteristics of Pneumocandin B0 are as followings: (1)ACD/LogP: -5.00; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -5; (4)ACD/LogD (pH 7.4): -5; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 25; (10)#H bond donors: 16; (11)#Freely Rotating Bonds: 29; (12)Polar Surface Area: 245.55 Å2; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 268.41 cm3; (15)Molar Volume: 754.6 cm3; (16)Polarizability: 106.4×10-24cm3; (17)Surface Tension: 80.7 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 826.5 °C; (20)Enthalpy of Vaporization: 231.02 kJ/mol; (21)Boiling Point: 1442.9 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N)C[C@H](O)[C@H]1C(=O)N4[C@H](C(=O)N[C@H](O)[C@H](O)C[C@H](NC(=O)CCCCCCCCC(C)CC(C)CC)C(=O)N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(=O)N1)[C@H](O)[C@@H](O)c2ccc(O)cc2)C[C@@H](O)C3)[C@@H](O)C)[C@@H](O)CC4
(2)InChI: InChI=1/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25?,26?,27-,30+,31-,32-,33-,34-,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1
(3)InChIKey: DQXPFAADCTZLNL-YSHLLHMABA

Flash Point: 826.5°C
Safety Data
 

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