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82426-77-5 | Chola-20(22),23-diene-3,12-diol,24,24-diphenyl-, 3,12-diacetate, (3a,5b,12a)-
CAS No: 82426-77-5 Catalog No: AG005BPO MDL No:
Product Description
Catalog Number:
AG005BPO
Chemical Name:
Chola-20(22),23-diene-3,12-diol,24,24-diphenyl-, 3,12-diacetate, (3a,5b,12a)-
CAS Number:
82426-77-5
Molecular Formula:
C40H50O4
Molecular Weight:
594.8226
IUPAC Name:
[12-acetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
InChI:
InChI=1S/C40H50O4/c1-26(16-18-33(29-12-8-6-9-13-29)30-14-10-7-11-15-30)35-20-21-36-34-19-17-31-24-32(43-27(2)41)22-23-39(31,4)37(34)25-38(40(35,36)5)44-28(3)42/h6-16,18,31-32,34-38H,17,19-25H2,1-5H3/b26-16+
InChI Key:
MXSSSAFMPHSRQJ-WGOQTCKBSA-N
SMILES:
CC(=O)OC1C[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H](CC3)C(=CC=C(c1ccccc1)c1ccccc1)C)CCC1[C@]2(C)CCC(C1)OC(=O)C
NSC Number:
126812
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
594.371g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
594.836g/mol
Monoisotopic Mass:
594.371g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
9
Undefined Bond Stereocenter Count:
0
XLogP3:
10.7
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