(8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C25H29NO2 — CID 57401852

IUPAC(8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/c1ccncc1
InChIInChI=1S/C25H29NO2/c1-24-11-7-21-20-5-3-19(27)16-18(20)2-4-22(21)23(24)8-13-25(24,28)12-6-17-9-14-26-15-10-17/h3,5-6,9-10,12,14-16,21-23,27-28H,2,4,7-8,11,13H2,1H3/b12-6+/t21-,22-,23+,24+,25+/m1/s1
InChIKeyJVLYUKZFESXTEF-UAUUYIPNSA-N
MW375.51 g/mol
LogP5.09
Rot. Bonds2

About (8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 57401852) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID57401852
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name(8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/c1ccncc1
InChIInChI=1S/C25H29NO2/c1-24-11-7-21-20-5-3-19(27)16-18(20)2-4-22(21)23(24)8-13-25(24,28)12-6-17-9-14-26-15-10-17/h3,5-6,9-10,12,14-16,21-23,27-28H,2,4,7-8,11,13H2,1H3/b12-6+/t21-,22-,23+,24+,25+/m1/s1
InChIKeyJVLYUKZFESXTEF-UAUUYIPNSA-N
XLogP5.09
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-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,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 57401852) is (8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/c1ccncc1.
What is the InChIKey of (8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is JVLYUKZFESXTEF-UAUUYIPNSA-N. The full InChI is InChI=1S/C25H29NO2/c1-24-11-7-21-20-5-3-19(27)16-18(20)2-4-22(21)23(24)8-13-25(24,28)12-6-17-9-14-26-15-10-17/h3,5-6,9-10,12,14-16,21-23,27-28H,2,4,7-8,11,13H2,1H3/b12-6+/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 375.51 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-4-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 57401852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).