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800-01-1 | (3ar,3bs,5as,6s,7r,8as,8br)-6-acetyl-6,7-dihydroxy-3a,5a-dimethyl-3a,3b,4,5,5a,6,7,8,8a,8b,9,10-dodecahydrodicyclopenta[a,f]naphthalen-2(3h)-one
CAS No: 800-01-1 Catalog No: AG005DS7 MDL No:
Product Description
Catalog Number:
AG005DS7
Chemical Name:
(3ar,3bs,5as,6s,7r,8as,8br)-6-acetyl-6,7-dihydroxy-3a,5a-dimethyl-3a,3b,4,5,5a,6,7,8,8a,8b,9,10-dodecahydrodicyclopenta[a,f]naphthalen-2(3h)-one
CAS Number:
800-01-1
Molecular Formula:
C20H28O4
Molecular Weight:
332.4339
IUPAC Name:
(3aR,3bS,5aS,6S,7R,8aS,8bR)-6-acetyl-6,7-dihydroxy-3a,5a-dimethyl-3,3b,4,5,7,8,8a,8b,9,10-decahydroindeno[5,4-e]inden-2-one
InChI:
InChI=1S/C20H28O4/c1-11(21)20(24)17(23)9-16-14-5-4-12-8-13(22)10-18(12,2)15(14)6-7-19(16,20)3/h8,14-17,23-24H,4-7,9-10H2,1-3H3/t14-,15+,16+,17-,18+,19+,20-/m1/s1
InChI Key:
WOIDUWLJOGWADE-KOGWCRERSA-N
SMILES:
O=C1C=C2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)C[C@H]([C@]3(O)C(=O)C)O)C
NSC Number:
68283
Properties
Complexity:
652
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
332.199g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
332.44g/mol
Monoisotopic Mass:
332.199g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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