3-[(1S)-1-[(3S,8S,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-4-carboxamide

C28H40N2O3 — CID 169312390

IUPAC3-[(1S)-1-[(3S,8S,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-4-carboxamide
SMILESCNC(=O)c1ccncc1O[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H40N2O3/c1-17(33-25-16-30-14-11-21(25)26(32)29-4)22-7-8-23-20-6-5-18-15-19(31)9-12-27(18,2)24(20)10-13-28(22,23)3/h5,11,14,16-17,19-20,22-24,31H,6-10,12-13,15H2,1-4H3,(H,29,32)/t17-,19-,20-,22+,23-,24-,27-,28+/m0/s1
InChIKeyPJIBMLCUEDROLP-NUHHOCJTSA-N
MW452.64 g/mol
LogP5.15
Rot. Bonds4

About 3-[(1S)-1-[(3S,8S,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-4-carboxamide

3-[(1S)-1-[(3S,8S,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-4-carboxamide (PubChem CID 169312390) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 3-[(1S)-1-[(3S,8S,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-4-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-[(3S,8S,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-4-carboxamide
PubChem CID169312390
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name3-[(1S)-1-[(3S,8S,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-4-carboxamide
SMILESCNC(=O)c1ccncc1O[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H40N2O3/c1-17(33-25-16-30-14-11-21(25)26(32)29-4)22-7-8-23-20-6-5-18-15-19(31)9-12-27(18,2)24(20)10-13-28(22,23)3/h5,11,14,16-17,19-20,22-24,31H,6-10,12-13,15H2,1-4H3,(H,29,32)/t17-,19-,20-,22+,23-,24-,27-,28+/m0/s1
InChIKeyPJIBMLCUEDROLP-NUHHOCJTSA-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 3-[(1S)-1-[(3S,8S,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-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(3S,8S,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-4-carboxamide?
The IUPAC name of 3-[(1S)-1-[(3S,8S,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-4-carboxamide (CID 169312390) is 3-[(1S)-1-[(3S,8S,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-4-carboxamide.
What is the SMILES notation for 3-[(1S)-1-[(3S,8S,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-4-carboxamide?
The canonical SMILES for 3-[(1S)-1-[(3S,8S,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-4-carboxamide is CNC(=O)c1ccncc1O[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 3-[(1S)-1-[(3S,8S,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-4-carboxamide?
The InChIKey is PJIBMLCUEDROLP-NUHHOCJTSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-17(33-25-16-30-14-11-21(25)26(32)29-4)22-7-8-23-20-6-5-18-15-19(31)9-12-27(18,2)24(20)10-13-28(22,23)3/h5,11,14,16-17,19-20,22-24,31H,6-10,12-13,15H2,1-4H3,(H,29,32)/t17-,19-,20-,22+,23-,24-,27-,28+/m0/s1.
What are the key properties of 3-[(1S)-1-[(3S,8S,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-4-carboxamide?
3-[(1S)-1-[(3S,8S,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-4-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 3-[(1S)-1-[(3S,8S,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-4-carboxamide is sourced from PubChem (CID 169312390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).