1-[(8S,9S,10R,13S,14S,17S)-1-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 67467668

IUPAC1-[(8S,9S,10R,13S,14S,17S)-1-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESCOC1CCCC2=CC[C@H]3[C@@H]4CC[C@H](C(C)O)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C22H36O2/c1-14(23)17-10-11-18-16-9-8-15-6-5-7-20(24-4)22(15,3)19(16)12-13-21(17,18)2/h8,14,16-20,23H,5-7,9-13H2,1-4H3/t14?,16-,17+,18-,19-,20?,21+,22-/m0/s1
InChIKeyBRWUWOZPSSALLD-OEZSNCCASA-N
MW332.53 g/mol
LogP4.96
Rot. Bonds2

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

1-[(8S,9S,10R,13S,14S,17S)-1-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 67467668) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-[(8S,9S,10R,13S,14S,17S)-1-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 Name1-[(8S,9S,10R,13S,14S,17S)-1-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 CID67467668
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name1-[(8S,9S,10R,13S,14S,17S)-1-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESCOC1CCCC2=CC[C@H]3[C@@H]4CC[C@H](C(C)O)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C22H36O2/c1-14(23)17-10-11-18-16-9-8-15-6-5-7-20(24-4)22(15,3)19(16)12-13-21(17,18)2/h8,14,16-20,23H,5-7,9-13H2,1-4H3/t14?,16-,17+,18-,19-,20?,21+,22-/m0/s1
InChIKeyBRWUWOZPSSALLD-OEZSNCCASA-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 1-[(8S,9S,10R,13S,14S,17S)-1-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

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
2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]ethanol
CID 168736478
(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
[(8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837663
(1S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1-pentoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 70576415
(1S,2R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-one
CID 46837210
(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
(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,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
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-sulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 87856656
17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 4619455
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

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-1-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 1-[(8S,9S,10R,13S,14S,17S)-1-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 67467668) is 1-[(8S,9S,10R,13S,14S,17S)-1-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 1-[(8S,9S,10R,13S,14S,17S)-1-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 1-[(8S,9S,10R,13S,14S,17S)-1-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 COC1CCCC2=CC[C@H]3[C@@H]4CC[C@H](C(C)O)[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of 1-[(8S,9S,10R,13S,14S,17S)-1-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 BRWUWOZPSSALLD-OEZSNCCASA-N. The full InChI is InChI=1S/C22H36O2/c1-14(23)17-10-11-18-16-9-8-15-6-5-7-20(24-4)22(15,3)19(16)12-13-21(17,18)2/h8,14,16-20,23H,5-7,9-13H2,1-4H3/t14?,16-,17+,18-,19-,20?,21+,22-/m0/s1.
What are the key properties of 1-[(8S,9S,10R,13S,14S,17S)-1-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
1-[(8S,9S,10R,13S,14S,17S)-1-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 1-[(8S,9S,10R,13S,14S,17S)-1-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 67467668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).