(8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-2-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C24H27NO2 — CID 53317234

IUPAC(8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-2-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\c1ccccn1)[C@@H]2O
InChIInChI=1S/C24H27NO2/c1-24-10-9-20-19-8-6-18(26)13-15(19)5-7-21(20)22(24)14-16(23(24)27)12-17-4-2-3-11-25-17/h2-4,6,8,11-13,20-23,26-27H,5,7,9-10,14H2,1H3/b16-12+/t20-,21-,22+,23+,24+/m1/s1
InChIKeyNEJZGGCMSBCPLE-HMCHNTTOSA-N
MW361.48 g/mol
LogP4.70
Rot. Bonds1

About (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-2-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-2-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53317234) 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-2-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-2-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID53317234
Molecular FormulaC24H27NO2
Molecular Weight361.48 g/mol
Exact Mass361.20
IUPAC Name(8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-2-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\c1ccccn1)[C@@H]2O
InChIInChI=1S/C24H27NO2/c1-24-10-9-20-19-8-6-18(26)13-15(19)5-7-21(20)22(24)14-16(23(24)27)12-17-4-2-3-11-25-17/h2-4,6,8,11-13,20-23,26-27H,5,7,9-10,14H2,1H3/b16-12+/t20-,21-,22+,23+,24+/m1/s1
InChIKeyNEJZGGCMSBCPLE-HMCHNTTOSA-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-2-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-2-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-2-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 53317234) is (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-2-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-2-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-2-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\c1ccccn1)[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-2-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is NEJZGGCMSBCPLE-HMCHNTTOSA-N. The full InChI is InChI=1S/C24H27NO2/c1-24-10-9-20-19-8-6-18(26)13-15(19)5-7-21(20)22(24)14-16(23(24)27)12-17-4-2-3-11-25-17/h2-4,6,8,11-13,20-23,26-27H,5,7,9-10,14H2,1H3/b16-12+/t20-,21-,22+,23+,24+/m1/s1.
What are the key properties of (8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-2-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-2-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-2-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53317234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).