(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

C18H24O3 — CID 68828514

IUPAC(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=C(O)C=C[C@@H]43)[C@@H]1CC(O)C2O
InChIInChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h2-3,5,8,12-17,19-21H,4,6-7,9H2,1H3/t12-,13+,14+,15-,16?,17?,18-/m0/s1
InChIKeyZKYJSNZETJZFFE-GNEZKNITSA-N
MW288.39 g/mol
LogP2.72
Rot. Bonds

About (8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol (PubChem CID 68828514) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
PubChem CID68828514
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=C(O)C=C[C@@H]43)[C@@H]1CC(O)C2O
InChIInChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h2-3,5,8,12-17,19-21H,4,6-7,9H2,1H3/t12-,13+,14+,15-,16?,17?,18-/m0/s1
InChIKeyZKYJSNZETJZFFE-GNEZKNITSA-N
XLogP2.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 22600836
(3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11659115
(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
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384
(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600
(2S,3S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3,16,17-tetrol
CID 69044732
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 45043776
(8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 151992432
(3S,8R,9S,10R,13S,14S,16S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol;sulfuric acid
CID 155342025
(8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 66709124
13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 21323187

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol (CID 68828514) is (8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol.
What is the SMILES notation for (8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol is C[C@]12CC[C@H]3[C@@H](CC=C4C=C(O)C=C[C@@H]43)[C@@H]1CC(O)C2O.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The InChIKey is ZKYJSNZETJZFFE-GNEZKNITSA-N. The full InChI is InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h2-3,5,8,12-17,19-21H,4,6-7,9H2,1H3/t12-,13+,14+,15-,16?,17?,18-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol?
(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol has a molecular weight of 288.39 g/mol, XLogP of 2.72, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol is sourced from PubChem (CID 68828514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).