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-3-carboxamide

C29H42N2O3 — CID 169312031

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-3-carboxamide
SMILESCNC(=O)c1cccnc1OC[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/C29H42N2O3/c1-18(17-34-27-22(26(33)30-4)6-5-15-31-27)23-9-10-24-21-8-7-19-16-20(32)11-13-28(19,2)25(21)12-14-29(23,24)3/h5-7,15,18,20-21,23-25,32H,8-14,16-17H2,1-4H3,(H,30,33)/t18-,20+,21+,23-,24+,25+,28+,29-/m1/s1
InChIKeyDUJIOAYQHYTAHP-QLEUTBLDSA-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-3-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-3-carboxamide (PubChem CID 169312031) 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-3-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-3-carboxamide
PubChem CID169312031
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-3-carboxamide
SMILESCNC(=O)c1cccnc1OC[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/C29H42N2O3/c1-18(17-34-27-22(26(33)30-4)6-5-15-31-27)23-9-10-24-21-8-7-19-16-20(32)11-13-28(19,2)25(21)12-14-29(23,24)3/h5-7,15,18,20-21,23-25,32H,8-14,16-17H2,1-4H3,(H,30,33)/t18-,20+,21+,23-,24+,25+,28+,29-/m1/s1
InChIKeyDUJIOAYQHYTAHP-QLEUTBLDSA-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-3-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-3-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-3-carboxamide (CID 169312031) 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-3-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-3-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-3-carboxamide is CNC(=O)c1cccnc1OC[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 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-3-carboxamide?
The InChIKey is DUJIOAYQHYTAHP-QLEUTBLDSA-N. The full InChI is InChI=1S/C29H42N2O3/c1-18(17-34-27-22(26(33)30-4)6-5-15-31-27)23-9-10-24-21-8-7-19-16-20(32)11-13-28(19,2)25(21)12-14-29(23,24)3/h5-7,15,18,20-21,23-25,32H,8-14,16-17H2,1-4H3,(H,30,33)/t18-,20+,21+,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-3-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-3-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-3-carboxamide is sourced from PubChem (CID 169312031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).