5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide

C28H40N2O3 — CID 169312329

IUPAC5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(O[C@@H](C)[C@H]2CC[C@H]3C4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cn1
InChIInChI=1S/C28H40N2O3/c1-17(33-20-6-10-25(30-16-20)26(32)29-4)22-8-9-23-21-7-5-18-15-19(31)11-13-27(18,2)24(21)12-14-28(22,23)3/h5-6,10,16-17,19,21-24,31H,7-9,11-15H2,1-4H3,(H,29,32)/t17-,19-,21?,22+,23-,24-,27-,28+/m0/s1
InChIKeyZVSYHTSBAJNHLM-CDFPZUJHSA-N
MW452.64 g/mol
LogP5.15
Rot. Bonds4

About 5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide

5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide (PubChem CID 169312329) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide
PubChem CID169312329
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(O[C@@H](C)[C@H]2CC[C@H]3C4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cn1
InChIInChI=1S/C28H40N2O3/c1-17(33-20-6-10-25(30-16-20)26(32)29-4)22-8-9-23-21-7-5-18-15-19(31)11-13-27(18,2)24(21)12-14-28(22,23)3/h5-6,10,16-17,19,21-24,31H,7-9,11-15H2,1-4H3,(H,29,32)/t17-,19-,21?,22+,23-,24-,27-,28+/m0/s1
InChIKeyZVSYHTSBAJNHLM-CDFPZUJHSA-N
XLogP5.15
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-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 5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide (CID 169312329) is 5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(O[C@@H](C)[C@H]2CC[C@H]3C4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cn1.
What is the InChIKey of 5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is ZVSYHTSBAJNHLM-CDFPZUJHSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-17(33-20-6-10-25(30-16-20)26(32)29-4)22-8-9-23-21-7-5-18-15-19(31)11-13-27(18,2)24(21)12-14-28(22,23)3/h5-6,10,16-17,19,21-24,31H,7-9,11-15H2,1-4H3,(H,29,32)/t17-,19-,21?,22+,23-,24-,27-,28+/m0/s1.
What are the key properties of 5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide?
5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 452.64 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(3S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 169312329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).