17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H44O2 — CID 170099150

IUPAC17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1CC1CC(O)CC1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H44O2/c1-16-12-17(16)13-21(28)15-19-5-7-23-22-6-4-18-14-20(27)8-10-25(18,2)24(22)9-11-26(19,23)3/h16-24,27-28H,4-15H2,1-3H3
InChIKeyJCOAVFJZUWBHKM-UHFFFAOYSA-N
MW388.64 g/mol
LogP5.80
Rot. Bonds4

About 17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 170099150) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID170099150
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1CC1CC(O)CC1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H44O2/c1-16-12-17(16)13-21(28)15-19-5-7-23-22-6-4-18-14-20(27)8-10-25(18,2)24(22)9-11-26(19,23)3/h16-24,27-28H,4-15H2,1-3H3
InChIKeyJCOAVFJZUWBHKM-UHFFFAOYSA-N
XLogP5.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-hydroxypropyl]-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 167252007
(13R,17R)-17-[(2S)-3-(4,4-dimethylcyclohexyl)-2-hydroxypropyl]-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 170098765
(5R)-10,13-dimethyl-17-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167251742
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-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 125027754
(3S,10S,13R,17S)-17-ethyl-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 11630869
(10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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 170098332
17-(2-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 3603882
ethane;17-(4-hydroxy-5-methylhexyl)-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 145230763
10,13-dimethyl-17-[3-(4-methylcyclohexyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142332710
17-(4-hydroxy-4-phenylbutyl)-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 142332453
(3S,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130339185
(17S)-17-(3-cyclopentylpropyl)-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 134455217

Frequently Asked Questions

What is the IUPAC name of 17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-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 170099150) is 17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC1CC1CC(O)CC1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is JCOAVFJZUWBHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-16-12-17(16)13-21(28)15-19-5-7-23-22-6-4-18-14-20(27)8-10-25(18,2)24(22)9-11-26(19,23)3/h16-24,27-28H,4-15H2,1-3H3.
What are the key properties of 17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 388.64 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 170099150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).