(3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one

C21H30O6 — CID 177392486

IUPAC(3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one
SMILESCC(=O)[C@@]1(O)CC[C@@]2(O)[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C
InChIInChI=1S/C21H30O6/c1-11(22)20(26)6-7-21(27)17-14(10-16(25)19(20,21)3)18(2)5-4-13(23)8-12(18)9-15(17)24/h9,13-14,16-17,23,25-27H,4-8,10H2,1-3H3/t13-,14-,16+,17-,18-,19+,20-,21+/m0/s1
InChIKeyOERXSDPQYPSMLG-XKSNSHDBSA-N
MW378.47 g/mol
LogP0.89
Rot. Bonds1

About (3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one

(3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one (PubChem CID 177392486) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one
PubChem CID177392486
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one
SMILESCC(=O)[C@@]1(O)CC[C@@]2(O)[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C
InChIInChI=1S/C21H30O6/c1-11(22)20(26)6-7-21(27)17-14(10-16(25)19(20,21)3)18(2)5-4-13(23)8-12(18)9-15(17)24/h9,13-14,16-17,23,25-27H,4-8,10H2,1-3H3/t13-,14-,16+,17-,18-,19+,20-,21+/m0/s1
InChIKeyOERXSDPQYPSMLG-XKSNSHDBSA-N
XLogP0.89
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
CID 68918323
(3S,10R,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23427463
(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445143
(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445856
17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one;sulfuric acid
CID 69348453
(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,12,14,17-tetrol
CID 162960182
(3R,8S,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one
CID 99572516
(8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 57368374
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one
CID 87650456
1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone
CID 71405190
1-[(3S,8R,9R,10R,13S,14S,15R,17R)-3,15,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 162958369
[(3R,8R,9R,10R,12R,13S,14S,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
CID 163002473

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one (CID 177392486) is (3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one is CC(=O)[C@@]1(O)CC[C@@]2(O)[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C.
What is the InChIKey of (3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is OERXSDPQYPSMLG-XKSNSHDBSA-N. The full InChI is InChI=1S/C21H30O6/c1-11(22)20(26)6-7-21(27)17-14(10-16(25)19(20,21)3)18(2)5-4-13(23)8-12(18)9-15(17)24/h9,13-14,16-17,23,25-27H,4-8,10H2,1-3H3/t13-,14-,16+,17-,18-,19+,20-,21+/m0/s1.
What are the key properties of (3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one?
(3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 378.47 g/mol, XLogP of 0.89, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 177392486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).