1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C21H34O3 — CID 147188192

IUPAC1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)CC[C@H]2C3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-17-5-4-14-12-19(2,23)9-6-15(14)16(17)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,16-,17?,18+,19-,20+,21+/m1/s1
InChIKeyCAXNGOQYLVLIFP-RSFGGHJUSA-N
MW334.50 g/mol
LogP3.71
Rot. Bonds1

About 1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 147188192) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID147188192
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)CC[C@H]2C3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-17-5-4-14-12-19(2,23)9-6-15(14)16(17)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,16-,17?,18+,19-,20+,21+/m1/s1
InChIKeyCAXNGOQYLVLIFP-RSFGGHJUSA-N
XLogP3.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone 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

1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 139408330
1-[(3R,5R,8R,9R,10S,13S,14S,17R)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 167349833
1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 155668586
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71554285
1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567
1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
CID 163825803
1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123195003
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 153422632
2-[(3R,5R,8R,10S,13R,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 146659376
(1R,2S,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carboxamide
CID 163723871
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360
(3R,5R,8R,9R,10S,13S,14S,16R)-3-hydroxy-3,13,16-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 153418724

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 147188192) is 1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@@]1(O)CC[C@H]2C3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of 1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is CAXNGOQYLVLIFP-RSFGGHJUSA-N. The full InChI is InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-17-5-4-14-12-19(2,23)9-6-15(14)16(17)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,16-,17?,18+,19-,20+,21+/m1/s1.
What are the key properties of 1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 334.50 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 147188192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).