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

C22H36O2 — CID 134452096

IUPAC(3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)O)CC[C@@H]32)C1
InChIInChI=1S/C22H36O2/c1-4-22(24)12-10-16-15(13-22)5-6-18-17(16)9-11-21(3)19(14(2)23)7-8-20(18)21/h5,14,16-20,23-24H,4,6-13H2,1-3H3/t14?,16-,17+,18+,19+,20-,21+,22-/m0/s1
InChIKeyXBTXWIOIPDKIMQ-NOBBFEJQSA-N
MW332.53 g/mol
LogP4.70
Rot. Bonds2

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

(3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 134452096) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID134452096
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)O)CC[C@@H]32)C1
InChIInChI=1S/C22H36O2/c1-4-22(24)12-10-16-15(13-22)5-6-18-17(16)9-11-21(3)19(14(2)23)7-8-20(18)21/h5,14,16-20,23-24H,4,6-13H2,1-3H3/t14?,16-,17+,18+,19+,20-,21+,22-/m0/s1
InChIKeyXBTXWIOIPDKIMQ-NOBBFEJQSA-N
XLogP4.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452063
(3S,8R,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 149311307
(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,6R)-6-hydroxyoctan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452043
(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-(2-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166953889
methyl (E,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate
CID 134452026
(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452009
(3S,8R,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxy-7-methyloctan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166880207
(3S,8R,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170251580
(3S)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-7,7-dimethyloctan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170252562
(3S,9S,10R,13R,14S,17R)-17-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163496647
(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71509667
(3S,8R,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((3S,8R,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 161152336

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 134452096) is (3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)O)CC[C@@H]32)C1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is XBTXWIOIPDKIMQ-NOBBFEJQSA-N. The full InChI is InChI=1S/C22H36O2/c1-4-22(24)12-10-16-15(13-22)5-6-18-17(16)9-11-21(3)19(14(2)23)7-8-20(18)21/h5,14,16-20,23-24H,4,6-13H2,1-3H3/t14?,16-,17+,18+,19+,20-,21+,22-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 332.53 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134452096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).