(1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane

C43H122O2 — CID 158276027

IUPAC(1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C[C@@H](O)[C@H]1CCC2C3CCC4CC(CO)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C22H38O2.21CH4/c1-14(24)18-6-7-19-17-5-4-16-12-15(13-23)8-10-21(16,2)20(17)9-11-22(18,19)3;;;;;;;;;;;;;;;;;;;;;/h14-20,23-24H,4-13H2,1-3H3;21*1H4/t14-,15?,16?,17?,18-,19?,20?,21+,22-;;;;;;;;;;;;;;;;;;;;;/m1...................../s1
InChIKeyGJPPNPLEUJASEO-XVHJPPBKSA-N
MW671.45 g/mol
LogP17.99
Rot. Bonds2

About (1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane

(1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane (PubChem CID 158276027) has the molecular formula C43H122O2 and a molecular weight of 671.45 g/mol. Its IUPAC name is (1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane.

Molecular Properties

Compound Name(1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane
PubChem CID158276027
Molecular FormulaC43H122O2
Molecular Weight671.45 g/mol
Exact Mass670.94
IUPAC Name(1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C[C@@H](O)[C@H]1CCC2C3CCC4CC(CO)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C22H38O2.21CH4/c1-14(24)18-6-7-19-17-5-4-16-12-15(13-23)8-10-21(16,2)20(17)9-11-22(18,19)3;;;;;;;;;;;;;;;;;;;;;/h14-20,23-24H,4-13H2,1-3H3;21*1H4/t14-,15?,16?,17?,18-,19?,20?,21+,22-;;;;;;;;;;;;;;;;;;;;;/m1...................../s1
InChIKeyGJPPNPLEUJASEO-XVHJPPBKSA-N
XLogP17.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.45
LogP ≤ 517.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane 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
(1S)-1-[(3S,5S,10S,13S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 58592184
(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-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(propan-2-ylideneamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 22213745
[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanol
CID 174877315
(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
carbanide;[(8R,10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;molybdenum(3+)
CID 155752477
[(5S,8R,9S,10S,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]phenanthren-3-yl] hydrogen sulfate
CID 90852707

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane?
The IUPAC name of (1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane (CID 158276027) is (1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane.
What is the SMILES notation for (1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane?
The canonical SMILES for (1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C[C@@H](O)[C@H]1CCC2C3CCC4CC(CO)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane?
The InChIKey is GJPPNPLEUJASEO-XVHJPPBKSA-N. The full InChI is InChI=1S/C22H38O2.21CH4/c1-14(24)18-6-7-19-17-5-4-16-12-15(13-23)8-10-21(16,2)20(17)9-11-22(18,19)3;;;;;;;;;;;;;;;;;;;;;/h14-20,23-24H,4-13H2,1-3H3;21*1H4/t14-,15?,16?,17?,18-,19?,20?,21+,22-;;;;;;;;;;;;;;;;;;;;;/m1...................../s1.
What are the key properties of (1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane?
(1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane has a molecular weight of 671.45 g/mol, XLogP of 17.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane is sourced from PubChem (CID 158276027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).