(3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C20H32O3 — CID 71248212

IUPAC(3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@@H]1CC2C3CC=C4C[C@@H](O)CC[C@]4(CO)C3CC[C@]2(C)[C@H]1O
InChIInChI=1S/C20H32O3/c1-12-9-17-15-4-3-13-10-14(22)5-8-20(13,11-21)16(15)6-7-19(17,2)18(12)23/h3,12,14-18,21-23H,4-11H2,1-2H3/t12-,14+,15?,16?,17?,18+,19+,20-/m1/s1
InChIKeyXICGMNAGDXDFGW-JJKRQSRRSA-N
MW320.47 g/mol
LogP2.89
Rot. Bonds1

About (3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 71248212) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID71248212
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@@H]1CC2C3CC=C4C[C@@H](O)CC[C@]4(CO)C3CC[C@]2(C)[C@H]1O
InChIInChI=1S/C20H32O3/c1-12-9-17-15-4-3-13-10-14(22)5-8-20(13,11-21)16(15)6-7-19(17,2)18(12)23/h3,12,14-18,21-23H,4-11H2,1-2H3/t12-,14+,15?,16?,17?,18+,19+,20-/m1/s1
InChIKeyXICGMNAGDXDFGW-JJKRQSRRSA-N
XLogP2.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57143334
(3S,8R,9R,10S,13S,14R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7060877
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70604765
(3S,8S,9S,10R,13R,14S,17S)-10-ethyl-13,17-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130184540
(3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 54023904
(3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130375246
(3S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162978456
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 99565041
(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141089759
(8R,9R,10S,13S,14S)-13-methyl-10-(2-methylpropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 69497556
1-[(3S,8R,9R,10R,13S,14R,16R,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124828752

Frequently Asked Questions

What is the IUPAC name of (3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 71248212) is (3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C[C@@H]1CC2C3CC=C4C[C@@H](O)CC[C@]4(CO)C3CC[C@]2(C)[C@H]1O.
What is the InChIKey of (3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is XICGMNAGDXDFGW-JJKRQSRRSA-N. The full InChI is InChI=1S/C20H32O3/c1-12-9-17-15-4-3-13-10-14(22)5-8-20(13,11-21)16(15)6-7-19(17,2)18(12)23/h3,12,14-18,21-23H,4-11H2,1-2H3/t12-,14+,15?,16?,17?,18+,19+,20-/m1/s1.
What are the key properties of (3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 320.47 g/mol, XLogP of 2.89, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 71248212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).