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

C29H42N2O3 — CID 169312283

IUPAC2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide
SMILESCNC(=O)c1ccnc(OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C29H42N2O3/c1-18(17-34-26-15-19(11-14-31-26)27(33)30-4)23-7-8-24-22-6-5-20-16-21(32)9-12-28(20,2)25(22)10-13-29(23,24)3/h5,11,14-15,18,21-25,32H,6-10,12-13,16-17H2,1-4H3,(H,30,33)/t18-,21+,22+,23-,24+,25+,28+,29-/m1/s1
InChIKeySMBPBZOVFNUGKM-GZDCHJOESA-N
MW466.67 g/mol
LogP5.40
Rot. Bonds5

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

2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide (PubChem CID 169312283) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is 2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide
PubChem CID169312283
Molecular FormulaC29H42N2O3
Molecular Weight466.67 g/mol
Exact Mass466.32
IUPAC Name2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide
SMILESCNC(=O)c1ccnc(OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C29H42N2O3/c1-18(17-34-26-15-19(11-14-31-26)27(33)30-4)23-7-8-24-22-6-5-20-16-21(32)9-12-28(20,2)25(22)10-13-29(23,24)3/h5,11,14-15,18,21-25,32H,6-10,12-13,16-17H2,1-4H3,(H,30,33)/t18-,21+,22+,23-,24+,25+,28+,29-/m1/s1
InChIKeySMBPBZOVFNUGKM-GZDCHJOESA-N
XLogP5.40
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide?
The IUPAC name of 2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide (CID 169312283) is 2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide?
The canonical SMILES for 2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide is CNC(=O)c1ccnc(OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of 2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide?
The InChIKey is SMBPBZOVFNUGKM-GZDCHJOESA-N. The full InChI is InChI=1S/C29H42N2O3/c1-18(17-34-26-15-19(11-14-31-26)27(33)30-4)23-7-8-24-22-6-5-20-16-21(32)9-12-28(20,2)25(22)10-13-29(23,24)3/h5,11,14-15,18,21-25,32H,6-10,12-13,16-17H2,1-4H3,(H,30,33)/t18-,21+,22+,23-,24+,25+,28+,29-/m1/s1.
What are the key properties of 2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide?
2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide has a molecular weight of 466.67 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 169312283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).