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

C22H38O2 — CID 118919804

IUPAC(2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@H](C)C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C22H38O2/c1-13-11-18-15(12-22(13,4)24)5-6-17-16(18)9-10-21(3)19(14(2)23)7-8-20(17)21/h13-20,23-24H,5-12H2,1-4H3/t13-,14?,15+,16+,17-,18+,19-,20+,21-,22+/m1/s1
InChIKeyPWGLMQNTBSTOOF-FDBNQZPZSA-N
MW334.54 g/mol
LogP4.63
Rot. Bonds1

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

(2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 118919804) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID118919804
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@H](C)C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C22H38O2/c1-13-11-18-15(12-22(13,4)24)5-6-17-16(18)9-10-21(3)19(14(2)23)7-8-20(17)21/h13-20,23-24H,5-12H2,1-4H3/t13-,14?,15+,16+,17-,18+,19-,20+,21-,22+/m1/s1
InChIKeyPWGLMQNTBSTOOF-FDBNQZPZSA-N
XLogP4.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(2S,3S,5S,8R,9R,10S,13R,14S,17R)-2,3,13-trimethyl-17-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118919808
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
(1S)-1-[(3S,5S,8R,9R,10S,13S,14S,17S)-3-amino-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol;hydrochloride
CID 22823687
1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol
CID 167407598
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
CID 163383696
1-(5,17-dimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol;ethane
CID 155751474
(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134451674
(2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 158449242
(2S,5R,6S,8S,9S,10R,13S,14S,17S)-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]phenanthrene-2,6-diol
CID 162968129
1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone
CID 86302852
1-(6-ethyl-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol
CID 155751356
(10R)-17-(1-hydroxyethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-ol
CID 145142660

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 118919804) is (2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@H](C)C[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is PWGLMQNTBSTOOF-FDBNQZPZSA-N. The full InChI is InChI=1S/C22H38O2/c1-13-11-18-15(12-22(13,4)24)5-6-17-16(18)9-10-21(3)19(14(2)23)7-8-20(17)21/h13-20,23-24H,5-12H2,1-4H3/t13-,14?,15+,16+,17-,18+,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 334.54 g/mol, XLogP of 4.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118919804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).