(8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C18H24O2 — CID 53325101

IUPAC(8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESOC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2
InChIInChI=1S/C18H24O2/c19-11-18-8-1-2-17(18)16-5-3-12-10-13(20)4-6-14(12)15(16)7-9-18/h4,6,10,15-17,19-20H,1-3,5,7-9,11H2/t15-,16-,17+,18+/m1/s1
InChIKeyMAGLXQCNISIWQW-BDXSIMOUSA-N
MW272.39 g/mol
LogP3.61
Rot. Bonds1

About (8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 53325101) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID53325101
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESOC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2
InChIInChI=1S/C18H24O2/c19-11-18-8-1-2-17(18)16-5-3-12-10-13(20)4-6-14(12)15(16)7-9-18/h4,6,10,15-17,19-20H,1-3,5,7-9,11H2/t15-,16-,17+,18+/m1/s1
InChIKeyMAGLXQCNISIWQW-BDXSIMOUSA-N
XLogP3.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 68861135
3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile
CID 67804104
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
(17E)-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 66959776
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 53325101) is (8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is OC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2.
What is the InChIKey of (8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is MAGLXQCNISIWQW-BDXSIMOUSA-N. The full InChI is InChI=1S/C18H24O2/c19-11-18-8-1-2-17(18)16-5-3-12-10-13(20)4-6-14(12)15(16)7-9-18/h4,6,10,15-17,19-20H,1-3,5,7-9,11H2/t15-,16-,17+,18+/m1/s1.
What are the key properties of (8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 272.39 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 53325101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).