(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

C22H36O2 — CID 129107367

IUPAC(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@@H](C)O)C1
InChIInChI=1S/C22H36O2/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,14,16-20,23H,6-13H2,1-4H3/t14-,16+,17?,18-,19?,20?,21+,22-/m1/s1
InChIKeyCDXIVBAMQCVRMH-SOJBBIKHSA-N
MW332.53 g/mol
LogP4.96
Rot. Bonds2

About (1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 129107367) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
PubChem CID129107367
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@@H](C)O)C1
InChIInChI=1S/C22H36O2/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,14,16-20,23H,6-13H2,1-4H3/t14-,16+,17?,18-,19?,20?,21+,22-/m1/s1
InChIKeyCDXIVBAMQCVRMH-SOJBBIKHSA-N
XLogP4.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17R)-17-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 70903416
CID 131872039
CID 131872039
sodium;boranuide;[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 173298599
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol
CID 145230710
(1S)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 13187316
(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 67465830
(6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
CID 172575127
[(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate
CID 46837327
1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618243
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 172677835
[(1S)-1-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11943939
[(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11943938

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The IUPAC name of (1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (CID 129107367) is (1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.
What is the SMILES notation for (1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The canonical SMILES for (1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is CO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@@H](C)O)C1.
What is the InChIKey of (1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The InChIKey is CDXIVBAMQCVRMH-SOJBBIKHSA-N. The full InChI is InChI=1S/C22H36O2/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,14,16-20,23H,6-13H2,1-4H3/t14-,16+,17?,18-,19?,20?,21+,22-/m1/s1.
What are the key properties of (1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol has a molecular weight of 332.53 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 129107367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).