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

C24H29NO2 — CID 54769808

IUPAC(8R,9S,13S,14S,17R)-13-methyl-17-(pyridin-3-ylmethyl)-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)Cc1cccnc1
InChIInChI=1S/C24H29NO2/c1-23-10-8-20-19-7-5-18(26)13-17(19)4-6-21(20)22(23)9-11-24(23,27)14-16-3-2-12-25-15-16/h2-3,5,7,12-13,15,20-22,26-27H,4,6,8-11,14H2,1H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeySMGAUCMYFXYSKK-URYYLNOGSA-N
MW363.50 g/mol
LogP4.62
Rot. Bonds2

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

(8R,9S,13S,14S,17R)-13-methyl-17-(pyridin-3-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 54769808) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-13-methyl-17-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID54769808
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(8R,9S,13S,14S,17R)-13-methyl-17-(pyridin-3-ylmethyl)-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)Cc1cccnc1
InChIInChI=1S/C24H29NO2/c1-23-10-8-20-19-7-5-18(26)13-17(19)4-6-21(20)22(23)9-11-24(23,27)14-16-3-2-12-25-15-16/h2-3,5,7,12-13,15,20-22,26-27H,4,6,8-11,14H2,1H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeySMGAUCMYFXYSKK-URYYLNOGSA-N
XLogP4.62
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,17R)-13-methyl-17-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 54769808) is (8R,9S,13S,14S,17R)-13-methyl-17-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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)Cc1cccnc1.
What is the InChIKey of (8R,9S,13S,14S,17R)-13-methyl-17-(pyridin-3-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is SMGAUCMYFXYSKK-URYYLNOGSA-N. The full InChI is InChI=1S/C24H29NO2/c1-23-10-8-20-19-7-5-18(26)13-17(19)4-6-21(20)22(23)9-11-24(23,27)14-16-3-2-12-25-15-16/h2-3,5,7,12-13,15,20-22,26-27H,4,6,8-11,14H2,1H3/t20-,21-,22+,23+,24-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-13-methyl-17-(pyridin-3-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17R)-13-methyl-17-(pyridin-3-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 363.50 g/mol, XLogP of 4.62, 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-(pyridin-3-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 54769808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).