Cholan-24-oicacid, 3-hydroxy-4,4,14-trimethyl-11-oxo-, (3b,5a)- (9CI) 5346-42-9

Details:

Identification and Related Records
【Name】
Cholan-24-oicacid, 3-hydroxy-4,4,14-trimethyl-11-oxo-, (3b,5a)- (9CI)
【CAS Registry number】
5346-42-9
【Synonyms】
NSC1613
【Molecular Formula】
C27H44 O4 (Products with the same molecular formula)
【Molecular Weight】
432.6359
【Inchi】
InChI=1/C27H44O4/c1-16(7-10-22(30)31)17-11-14-26(5)18-8-9-20-24(2,3)21(29)12-13-25(20,4)23(18)19(28)15-27(17,26)6/h16-18,20-21,23,29H,7-15H2,1-6H3,(H,30,31)/t16-,17-,18-,20+,21+,23-,25+,26+,27-/m1/s1
【Canonical SMILES】
CC(CCC(=O)O)C1CCC2(C1(CC(=O)C3C2CCC4C3(CCC(C4(C)C)O)C)C)C
【Isomers smiles】
C[C@H](CCC(=O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3
(CC[C@@H](C4(C)C)O)C)C)C
Chemical and Physical Properties
【Density】
1.08g/cm3
【Boiling Point】
552.8°Cat760mmHg
【Refractive Index】
1.521
【Flash Point】
302.2°C
【Computed Properties】
Molecular Weight:432.63586 [g/mol]
Molecular Formula:C27H44O4
XLogP3-AA:5.9
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:4
Tautomer Count:3
Exact Mass:432.32396
MonoIsotopic Mass:432.32396
Topological Polar Surface Area:74.6
Heavy Atom Count:31
Formal Charge:0
Complexity:758
Isotope Atom Count:0
Defined Atom Stereocenter Count:9
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:4
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:4