Home >> Chemicals Listing >> hot product list by 7  

7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol,2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate12-benzoate, (2aR,4S,4aS,5R,6R,9S,11S,12S,12aR,12bS)- (142203-65-4)

Identification
Name:7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol,2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate12-benzoate, (2aR,4S,4aS,5R,6R,9S,11S,12S,12aR,12bS)-
Synonyms:7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol,2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate12-benzoate, [2aR-(2aa,4b,4ab,5a,6b,9a,11a,12a,12aa,12ba)]-;13-Acetyl-9-dihydrobaccatin III;7,9-dideacetylbaccatin VI;9-Dihydro-13-acetylbaccatin III;Di-O-deacetylbaccatin VI;
CAS:142203-65-4
Molecular Formula: C33H42O12
Molecular Weight: 630.69
InChI: InChI=1/C33H42O12/c1-16-21(42-17(2)34)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,22(37)13-23-32(26,15-41-23)45-19(4)36)27(38)25(43-18(3)35)24(16)30(33,5)6/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33+/m0/s1
Molecular Structure: (C33H42O12) 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol,2a,3,4,4a,5,6,9,10,12,12a-de...
Properties
Transport:1544
Density:1.36 g/cm3
Refractive index:1.594
Specification:

The 13-Acetyl-9-dihydrobaccatin III with its cas register number is 142203-65-4. It also can be called as 2a,3,4,4a,5,6,9,10,12,12a-Decahydro-4a,8,13,13-tetramethyl-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol (2aR,4S,4aS,5R,6R,9S,11S,12S,12aR,12bS)-6,9,12b-triacetate 12-benzoate and the Systematic name about this chemical is (2alpha,5beta,7beta,9alpha,10beta,13alpha)-4,10,13-tris(acetyloxy)-1,7,9-trihydroxy-5,20-epoxytax-11-en-2-yl benzoate. It belongs to the Miscellaneous Natural Products.

Physical properties about 13-Acetyl-9-dihydrobaccatin III are: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.28; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 184.42; (6)ACD/BCF (pH 7.4): 184.42; (7)ACD/KOC (pH 5.5): 1457.06; (8)ACD/KOC (pH 7.4): 1457.04; (9)#H bond acceptors: 12; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 142.12Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 156.71 cm3; (15)Molar Volume: 461.7 cm3; (16)Polarizability: 62.12x10-24cm3; (17)Surface Tension: 61.3 dyne/cm; (18)Enthalpy of Vaporization: 108.25 kJ/mol; (19)Vapour Pressure: 7.81E-21 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@H]4/C5=C(\C)[C@@H](OC(=O)C)C[C@@](O)([C@@H](OC(=O)c1ccccc1)[C@H]2[C@]([C@@H](O)C[C@H]3OC[C@@]23OC(=O)C)(C)[C@H]4O)C5(C)C)C
(2)InChI: InChI=1/C33H42O12/c1-16-21(42-17(2)34)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,22(37)13-23-32(26,15-41-23)45-19(4)36)27(38)25(43-18(3)35)24(16)30(33,5)6/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33+/m0/s1
(3)InChIKey: WPPPFZJNKLMYBW-FAEUQDRCBK
(4)Std. InChI: InChI=1S/C33H42O12/c1-16-21(42-17(2)34)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,22(37)13-23-32(26,15-41-23)45-19(4)36)27(38)25(43-18(3)35)24(16)30(33,5)6/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33+/m0/s1
(5)Std. InChIKey: WPPPFZJNKLMYBW-FAEUQDRCSA-N

Packinggroup: III
Storage Temperature: 2-8°C
Safety Data
 

Other Product