(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

C21H36O2 — CID 145142660

IUPAC(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
SMILESCC1CC[C@@]2(O)C(CCC3C4CCC(C(C)O)C4(C)CCC32)C1
InChIInChI=1S/C21H36O2/c1-13-8-11-21(23)15(12-13)4-5-16-18-7-6-17(14(2)22)20(18,3)10-9-19(16)21/h13-19,22-23H,4-12H2,1-3H3/t13?,14?,15?,16?,17?,18?,19?,20?,21-/m1/s1
InChIKeyLCWNWWIPIMKJCI-SBQDPXAJSA-N
MW320.52 g/mol
LogP4.39
Rot. Bonds1

About (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

(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 (PubChem CID 145142660) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145142660
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(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
SMILESCC1CC[C@@]2(O)C(CCC3C4CCC(C(C)O)C4(C)CCC32)C1
InChIInChI=1S/C21H36O2/c1-13-8-11-21(23)15(12-13)4-5-16-18-7-6-17(14(2)22)20(18,3)10-9-19(16)21/h13-19,22-23H,4-12H2,1-3H3/t13?,14?,15?,16?,17?,18?,19?,20?,21-/m1/s1
InChIKeyLCWNWWIPIMKJCI-SBQDPXAJSA-N
XLogP4.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 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
(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
methanol;3-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 145166576
(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
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933
4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
CID 20683777
(1R)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 166517186
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CC[C@@]2(O)C(CCC3C4CCC(C(C)O)C4(C)CCC32)C1.
What is the InChIKey of (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?
The InChIKey is LCWNWWIPIMKJCI-SBQDPXAJSA-N. The full InChI is InChI=1S/C21H36O2/c1-13-8-11-21(23)15(12-13)4-5-16-18-7-6-17(14(2)22)20(18,3)10-9-19(16)21/h13-19,22-23H,4-12H2,1-3H3/t13?,14?,15?,16?,17?,18?,19?,20?,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 320.52 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145142660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).