(2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol

C21H36O3 — CID 162968129

IUPAC(2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol
SMILESC[C@H](O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4CC[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H36O3/c1-12(22)15-6-7-16-14-10-19(24)18-5-4-13(23)11-21(18,3)17(14)8-9-20(15,16)2/h12-19,22-24H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18-,19-,20+,21+/m0/s1
InChIKeyAJVQHPMWRXUXHS-KRAUMQLPSA-N
MW336.52 g/mol
LogP3.36
Rot. Bonds1

About (2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol

(2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol (PubChem CID 162968129) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol.

Molecular Properties

Compound Name(2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol
PubChem CID162968129
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol
SMILESC[C@H](O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4CC[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H36O3/c1-12(22)15-6-7-16-14-10-19(24)18-5-4-13(23)11-21(18,3)17(14)8-9-20(15,16)2/h12-19,22-24H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18-,19-,20+,21+/m0/s1
InChIKeyAJVQHPMWRXUXHS-KRAUMQLPSA-N
XLogP3.36
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol 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
(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69462043
(3S,5S,8R,9R,10S,11S,13S,14R,17R)-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]phenanthrene-3,11-diol
CID 124914833
(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
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
(5R,8S,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 157026749
(2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118919804
(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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol?
The IUPAC name of (2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol (CID 162968129) is (2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol.
What is the SMILES notation for (2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol?
The canonical SMILES for (2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol is C[C@H](O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4CC[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol?
The InChIKey is AJVQHPMWRXUXHS-KRAUMQLPSA-N. The full InChI is InChI=1S/C21H36O3/c1-12(22)15-6-7-16-14-10-19(24)18-5-4-13(23)11-21(18,3)17(14)8-9-20(15,16)2/h12-19,22-24H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18-,19-,20+,21+/m0/s1.
What are the key properties of (2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol?
(2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol has a molecular weight of 336.52 g/mol, XLogP of 3.36, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S,8S,9S,10R,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]phenanthrene-2,6-diol is sourced from PubChem (CID 162968129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).