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113846-07-4 | Pregnan-20-one, 3,6,17-tris(acetyloxy)-, (3β,5β,6α)- (9CI)
CAS No: 113846-07-4 Catalog No: AG0009VN MDL No:
Product Description
Catalog Number:
AG0009VN
Chemical Name:
Pregnan-20-one, 3,6,17-tris(acetyloxy)-, (3β,5β,6α)- (9CI)
CAS Number:
113846-07-4
Molecular Formula:
C27H40O7
Molecular Weight:
476.6023
IUPAC Name:
[(8R,9S,10R,13S,14S,17R)-6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
InChI:
InChI=1S/C27H42O6/c1-7-27(33-18(4)30)13-10-22-20-15-24(32-17(3)29)23-14-19(31-16(2)28)8-11-25(23,5)21(20)9-12-26(22,27)6/h19-24H,7-15H2,1-6H3/t19?,20-,21+,22+,23?,24?,25-,26+,27-/m1/s1
InChI Key:
HPZKYKCADPJTJH-DTUWFKFYSA-N
SMILES:
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)[C@@H](OC(=O)C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
Properties
Complexity:
808
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
462.298g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
462.627g/mol
Monoisotopic Mass:
462.298g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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