(4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide

C31H46N2O2 — CID 169312915

IUPAC(4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide
SMILESC[C@H](CCC(=O)N(C)Cc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H46N2O2/c1-21(8-13-29(35)33(4)20-23-7-5-6-18-32-23)26-11-12-27-25-10-9-22-19-24(34)14-16-30(22,2)28(25)15-17-31(26,27)3/h5-7,9,18,21,24-28,34H,8,10-17,19-20H2,1-4H3/t21-,24+,25+,26-,27+,28+,30+,31-/m1/s1
InChIKeyXNCGKUWCLMWBEM-ANSWHRQLSA-N
MW478.72 g/mol
LogP6.40
Rot. Bonds6

About (4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide

(4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide (PubChem CID 169312915) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide.

Molecular Properties

Compound Name(4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide
PubChem CID169312915
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Name(4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide
SMILESC[C@H](CCC(=O)N(C)Cc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H46N2O2/c1-21(8-13-29(35)33(4)20-23-7-5-6-18-32-23)26-11-12-27-25-10-9-22-19-24(34)14-16-30(22,2)28(25)15-17-31(26,27)3/h5-7,9,18,21,24-28,34H,8,10-17,19-20H2,1-4H3/t21-,24+,25+,26-,27+,28+,30+,31-/m1/s1
InChIKeyXNCGKUWCLMWBEM-ANSWHRQLSA-N
XLogP6.40
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide?
The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide (CID 169312915) is (4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide.
What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide?
The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide is C[C@H](CCC(=O)N(C)Cc1ccccn1)[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 (4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide?
The InChIKey is XNCGKUWCLMWBEM-ANSWHRQLSA-N. The full InChI is InChI=1S/C31H46N2O2/c1-21(8-13-29(35)33(4)20-23-7-5-6-18-32-23)26-11-12-27-25-10-9-22-19-24(34)14-16-30(22,2)28(25)15-17-31(26,27)3/h5-7,9,18,21,24-28,34H,8,10-17,19-20H2,1-4H3/t21-,24+,25+,26-,27+,28+,30+,31-/m1/s1.
What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide?
(4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide has a molecular weight of 478.72 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-(pyridin-2-ylmethyl)pentanamide is sourced from PubChem (CID 169312915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).