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

C21H34O3 — CID 67682870

IUPAC1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
SMILESCC(=O)C1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3CCC2(O)O)C1
InChIInChI=1S/C21H34O3/c1-13(22)14-6-9-19(2)15(12-14)4-5-16-17(19)7-10-20(3)18(16)8-11-21(20,23)24/h14-18,23-24H,4-12H2,1-3H3/t14?,15?,16-,17-,18+,19+,20+/m1/s1
InChIKeyHPVLAPKSIWTMEI-NHNPDYMASA-N
MW334.50 g/mol
LogP3.92
Rot. Bonds1

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

1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone (PubChem CID 67682870) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone.

Molecular Properties

Compound Name1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
PubChem CID67682870
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
SMILESCC(=O)C1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3CCC2(O)O)C1
InChIInChI=1S/C21H34O3/c1-13(22)14-6-9-19(2)15(12-14)4-5-16-17(19)7-10-20(3)18(16)8-11-21(20,23)24/h14-18,23-24H,4-12H2,1-3H3/t14?,15?,16-,17-,18+,19+,20+/m1/s1
InChIKeyHPVLAPKSIWTMEI-NHNPDYMASA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

1-[(3R,5S,8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 125028462
1-[(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone
CID 57244058
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone
CID 124910877
3-[(8R,9S,10S,13S,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-one
CID 70480797
(3S,5S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6429851
(3R,5S,8S,9R,10S,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124833755
(3R,5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11875889
[(3R,5S,8S,9R,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124767862
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]ethanone
CID 132529529
1-[(3R,5S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163335521
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
1-[(3R,5R,8S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 100932874

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone?
The IUPAC name of 1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone (CID 67682870) is 1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone.
What is the SMILES notation for 1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone?
The canonical SMILES for 1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone is CC(=O)C1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3CCC2(O)O)C1.
What is the InChIKey of 1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone?
The InChIKey is HPVLAPKSIWTMEI-NHNPDYMASA-N. The full InChI is InChI=1S/C21H34O3/c1-13(22)14-6-9-19(2)15(12-14)4-5-16-17(19)7-10-20(3)18(16)8-11-21(20,23)24/h14-18,23-24H,4-12H2,1-3H3/t14?,15?,16-,17-,18+,19+,20+/m1/s1.
What are the key properties of 1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone?
1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone has a molecular weight of 334.50 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9R,10S,13S,14S)-17,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone is sourced from PubChem (CID 67682870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).