(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide

C25H30N2O3 — CID 53317188

IUPAC(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(C(=O)NCc1cccnc1)[C@@H]2O
InChIInChI=1S/C25H30N2O3/c1-25-9-8-19-18-7-5-17(28)11-16(18)4-6-20(19)22(25)12-21(23(25)29)24(30)27-14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-23,28-29H,4,6,8-9,12,14H2,1H3,(H,27,30)/t19-,20-,21?,22+,23+,25+/m1/s1
InChIKeyJLDAJRITWUSQME-JEPFLTFQSA-N
MW406.53 g/mol
LogP3.55
Rot. Bonds3

About (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide

(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide (PubChem CID 53317188) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide
PubChem CID53317188
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(C(=O)NCc1cccnc1)[C@@H]2O
InChIInChI=1S/C25H30N2O3/c1-25-9-8-19-18-7-5-17(28)11-16(18)4-6-20(19)22(25)12-21(23(25)29)24(30)27-14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-23,28-29H,4,6,8-9,12,14H2,1H3,(H,27,30)/t19-,20-,21?,22+,23+,25+/m1/s1
InChIKeyJLDAJRITWUSQME-JEPFLTFQSA-N
XLogP3.55
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide?
The IUPAC name of (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide (CID 53317188) is (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide.
What is the SMILES notation for (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide?
The canonical SMILES for (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(C(=O)NCc1cccnc1)[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide?
The InChIKey is JLDAJRITWUSQME-JEPFLTFQSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-25-9-8-19-18-7-5-17(28)11-16(18)4-6-20(19)22(25)12-21(23(25)29)24(30)27-14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-23,28-29H,4,6,8-9,12,14H2,1H3,(H,27,30)/t19-,20-,21?,22+,23+,25+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide?
(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-N-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide is sourced from PubChem (CID 53317188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).