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35591-41-4

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Basic Information
CAS No.: 35591-41-4
Name: (4S)-2α,3β-Dihydroxy-D:C-friedo-B':A'-neogammacer-9(11)-en-23-oic acid
Molecular Structure:
Molecular Structure of 35591-41-4 ((4S)-2α,3β-Dihydroxy-D:C-friedo-B':A'-neogammacer-9(11)-en-23-oic acid)
Formula: C30H48O4
Molecular Weight: 472.705
Synonyms: A'-Neo-26,28-dinorgammacer-9(11)-en-23-oic acid,2,3-dihydroxy-13,17-dimethyl-,(2R,3a,- 4R,8R,13R,14a,17R,18a)-;
Density: 1.14 g/cm3
Boiling Point: 572 °C at 760 mmHg
Flash Point: 313.8 °C
PSA: 77.76000
LogP: 6.06030
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Specification

The cas register number of Retigeric acid A is 35591-41-4. It also can be called as (4S)-2α,3β-Dihydroxy-D:C-friedo-B':A'-neogammacer-9(11)-en-23-oic acid and the Systematic name about this chemical is (3R,3aR,5aR,5bR,7aR,8S,9R,10R,11aS,13aS,13bR)-9,10-dihydroxy-3a,5a,8,11a,13a-pentamethyl-3-(1-methylethyl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-8-car boxylic acid.

Physical properties about Retigeric acid A are: (1)ACD/LogP: 8.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.95; (4)ACD/LogD (pH 7.4): 5.21; (5)ACD/BCF (pH 5.5): 50280.96; (6)ACD/BCF (pH 7.4): 916.11; (7)ACD/KOC (pH 5.5): 30804.02; (8)ACD/KOC (pH 7.4): 561.24; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 77.76Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 135.03 cm3; (15)Molar Volume: 413.5 cm3; (16)Surface Tension: 48.5 dyne/cm; (17)Density: 1.14 g/cm3; (18)Flash Point: 313.8 °C; (19)Enthalpy of Vaporization: 98.49 kJ/mol; (20)Boiling Point: 572 °C at 760 mmHg; (21)Vapour Pressure: 1.82E-15 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: OC(=O)[C@]2(C)[C@@H](O)[C@H](O)C[C@]1(C)\C3=C\C[C@@]4(C)[C@@H]5CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)[C@H]3CC[C@H]12
2.InChI: InChI=1/C30H48O4/c1-17(2)18-8-10-22-26(18,3)14-15-28(5)20-9-11-23-27(4,19(20)12-13-29(22,28)6)16-21(31)24(32)30(23,7)25(33)34/h12,17-18,20-24,31-32H,8-11,13-16H2,1-7H3,(H,33,34)/t18-,20+,21-,22-,23-,24+,26-,27-,28-,29+,30+/m1/s1
3.InChIKey: CDJHWSUBFSVZDX-ORFZOPCBBE
4.Std. InChI: InChI=1S/C30H48O4/c1-17(2)18-8-10-22-26(18,3)14-15-28(5)20-9-11-23-27(4,19(20)12-13-29(22,28)6)16-21(31)24(32)30(23,7)25(33)34/h12,17-18,20-24,31-32H,8-11,13-16H2,1-7H3,(H,33,34)/t18-,20+,21-,22-,23-,24+,26-,27-,28-,29+,30+/m1/s1