1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone

C22H36O3 — CID 78324774

IUPAC1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
SMILESCC(=O)[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(C)O
InChIInChI=1S/C22H36O3/c1-13(23)18-6-7-20-17-5-4-15-12-16(25)8-10-21(15,3)19(17)9-11-22(18,20)14(2)24/h13,15-20,23,25H,4-12H2,1-3H3/t13?,15-,16+,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyOQKOOTAAGAQTQP-PELFJFSKSA-N
MW348.53 g/mol
LogP3.96
Rot. Bonds2

About 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone

1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone (PubChem CID 78324774) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
PubChem CID78324774
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
SMILESCC(=O)[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(C)O
InChIInChI=1S/C22H36O3/c1-13(23)18-6-7-20-17-5-4-15-12-16(25)8-10-21(15,3)19(17)9-11-22(18,20)14(2)24/h13,15-20,23,25H,4-12H2,1-3H3/t13?,15-,16+,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyOQKOOTAAGAQTQP-PELFJFSKSA-N
XLogP3.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57287852
(5R,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130253955
(3R,8S,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68570485
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6452480
(3S,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11887014
(3R,5R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfuric acid
CID 146442694
1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 126556049
1-[(3R,5S,9S,14S)-3-hydroxy-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 126555423
1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 90379461
[(1R)-1-[(3S,5S,8S,9R,10S,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]ethyl] acetate
CID 125030501
2-[(8R,9S,10S,13S,14S,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]propanal
CID 154098351
methyl (2R)-2-[(3S,5S,8S,9R,10S,13R,14R,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]propanoate
CID 125031623

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone?
The IUPAC name of 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone (CID 78324774) is 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone.
What is the SMILES notation for 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone?
The canonical SMILES for 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone is CC(=O)[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(C)O.
What is the InChIKey of 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone?
The InChIKey is OQKOOTAAGAQTQP-PELFJFSKSA-N. The full InChI is InChI=1S/C22H36O3/c1-13(23)18-6-7-20-17-5-4-15-12-16(25)8-10-21(15,3)19(17)9-11-22(18,20)14(2)24/h13,15-20,23,25H,4-12H2,1-3H3/t13?,15-,16+,17+,18+,19-,20-,21-,22-/m0/s1.
What are the key properties of 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone?
1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone has a molecular weight of 348.53 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone is sourced from PubChem (CID 78324774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).