(8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C24H27NO2 — CID 53323828

IUPAC(8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1cccnc1)[C@@H]2O
InChIInChI=1S/C24H27NO2/c1-24-9-8-20-19-7-5-18(26)12-16(19)4-6-21(20)22(24)13-17(23(24)27)11-15-3-2-10-25-14-15/h2-3,5,7,10-12,14,20-23,26-27H,4,6,8-9,13H2,1H3/b17-11+/t20-,21-,22+,23+,24+/m1/s1
InChIKeyFCVLVYMOBDNAMK-YAHMPAOTSA-N
MW361.48 g/mol
LogP4.70
Rot. Bonds1

About (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53323828) has the molecular formula C24H27NO2 and a molecular weight of 361.48 g/mol. Its IUPAC name is (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID53323828
Molecular FormulaC24H27NO2
Molecular Weight361.48 g/mol
Exact Mass361.20
IUPAC Name(8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1cccnc1)[C@@H]2O
InChIInChI=1S/C24H27NO2/c1-24-9-8-20-19-7-5-18(26)12-16(19)4-6-21(20)22(24)13-17(23(24)27)11-15-3-2-10-25-14-15/h2-3,5,7,10-12,14,20-23,26-27H,4,6,8-9,13H2,1H3/b17-11+/t20-,21-,22+,23+,24+/m1/s1
InChIKeyFCVLVYMOBDNAMK-YAHMPAOTSA-N
XLogP4.70
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8S,9R,13S,14S,16E,17S)-16-benzylidene-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 51475542
(8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 51707267
(8R,9R,13S,14R,16E,17R)-16-[(1-ethylpyrazol-4-yl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 95564495
(8R,9S,13S,14S,16E,17S)-16-(2,2-dimethylpropylidene)-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 11674526
(8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
CID 123539394
3-[(E)-[(8R,9S,13S,14S,17S)-3-amino-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-ylidene]methyl]benzamide
CID 90073528
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-one
CID 22294729
(13S,17S)-3-aminoperoxysulfanyloxy-16-benzylidene-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 91281370
(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
(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
(8R,9S,13S,14S,16E,17R)-3-ethoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 124828111
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 53323828) is (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1cccnc1)[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is FCVLVYMOBDNAMK-YAHMPAOTSA-N. The full InChI is InChI=1S/C24H27NO2/c1-24-9-8-20-19-7-5-18(26)12-16(19)4-6-21(20)22(24)13-17(23(24)27)11-15-3-2-10-25-14-15/h2-3,5,7,10-12,14,20-23,26-27H,4,6,8-9,13H2,1H3/b17-11+/t20-,21-,22+,23+,24+/m1/s1.
What are the key properties of (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 361.48 g/mol, XLogP of 4.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53323828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).