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  • 3α-Acetyloxy-12-oxo-5β-chol-9(11)-en-24-oic acid methyl ester
Name:3α-Acetyloxy-12-oxo-5β-chol-9(11)-en-24-oic acid methyl ester
CAS No:4472-02-0

PRODUCT DESCRIPTION

【Name】
3α-Acetyloxy-12-oxo-5β-chol-9(11)-en-24-oic acid methyl ester
【CAS Registry number】
4472-02-0
【Synonyms】
3α-Acetyloxy-12-oxo-5β-chol-9(11)-en-24-oic acid methyl ester
【Molecular Formula】
C27H40O5 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C27H40O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h15-16,18-22H,6-14H2,1-5H3/t16-,18-,19-,20+,21-,22+,26+,27-/m1/s1
【Canonical SMILES】
CC(CCC(=O)OC)C1CCC2C1(C(=O)C=C3C2CCC4C3(CCC(C4)OC(=O)C)C)C
【Isomers smiles】
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C=C3[C@H]2CC[C@H]4[C@@]3(CC
[C@H](C4)OC(=O)C)C)C

Chemical and Physical Properties

【Density】
1.12g/cm3
【Boiling Point】
531°C at 760 mmHg
【Refractive Index】
1.529
【Flash Point】
224.6°C
【Computed Properties】
Molecular Weight:444.6035 [g/mol]
Molecular Formula:C27H40O5
XLogP3-AA:5.1
H-Bond Donor:0
H-Bond Acceptor:5
Rotatable Bond Count:7
Tautomer Count:3
Exact Mass:444.287574
MonoIsotopic Mass:444.287574
Topological Polar Surface Area:69.7
Heavy Atom Count:32
Formal Charge:0
Complexity:815
Isotope Atom Count:0
Defined Atom Stereocenter Count:8
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:4
Effective Rotor Count:8.8
Conformer Sampling RMSD:1
CID Conformer Count:19

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