(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol

C21H34O4 — CID 162967663

IUPAC(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol
SMILESC[C@@H](O)[C@H]1CC[C@]2(O)[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C21H34O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)3/h4,12,14-18,22-25H,5-11H2,1-3H3/t12-,14+,15-,16+,17+,18-,19+,20+,21+/m1/s1
InChIKeyGWFUMWNECJPGQG-JAWWYIPJSA-N
MW350.50 g/mol
LogP2.39
Rot. Bonds1

About (3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol

(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol (PubChem CID 162967663) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol.

Molecular Properties

Compound Name(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol
PubChem CID162967663
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol
SMILESC[C@@H](O)[C@H]1CC[C@]2(O)[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C21H34O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)3/h4,12,14-18,22-25H,5-11H2,1-3H3/t12-,14+,15-,16+,17+,18-,19+,20+,21+/m1/s1
InChIKeyGWFUMWNECJPGQG-JAWWYIPJSA-N
XLogP2.39
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol with MolForge

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Related Compounds

(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,12,14,17-tetrol
CID 162960182
3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
CID 4168540
(3S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
CID 45033667
(14R)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 2748164
[(3S,8R,9S,10R,12R,13S,14S,17R)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
CID 24882861
(3S,8R,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
[(3S,8S,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 163018245
(3S,8S,9S,10R,12R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 124903037
(3S,10R,13S)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54483340
(3S,8S,9R,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124915002
(3S,8R,9S,10R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71751760
(8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 57368374

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol?
The IUPAC name of (3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol (CID 162967663) is (3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol.
What is the SMILES notation for (3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol?
The canonical SMILES for (3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol is C[C@@H](O)[C@H]1CC[C@]2(O)[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol?
The InChIKey is GWFUMWNECJPGQG-JAWWYIPJSA-N. The full InChI is InChI=1S/C21H34O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)3/h4,12,14-18,22-25H,5-11H2,1-3H3/t12-,14+,15-,16+,17+,18-,19+,20+,21+/m1/s1.
What are the key properties of (3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol?
(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol has a molecular weight of 350.50 g/mol, XLogP of 2.39, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol is sourced from PubChem (CID 162967663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).