(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide

C30H45NO2 — CID 166634993

IUPAC(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide
SMILESC[C@H](CCC(=O)Nc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H45NO2/c1-20(9-14-28(33)31-22-7-5-4-6-8-22)25-12-13-26-24-11-10-21-19-23(32)15-17-29(21,2)27(24)16-18-30(25,26)3/h4-8,20-21,23-27,32H,9-19H2,1-3H3,(H,31,33)/t20-,21-,23-,24+,25-,26+,27+,29+,30-/m1/s1
InChIKeyIVKADJQJFKFUJT-NSDFNNNCSA-N
MW451.70 g/mol
LogP7.06
Rot. Bonds5

About (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide (PubChem CID 166634993) has the molecular formula C30H45NO2 and a molecular weight of 451.70 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide
PubChem CID166634993
Molecular FormulaC30H45NO2
Molecular Weight451.70 g/mol
Exact Mass451.35
IUPAC Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide
SMILESC[C@H](CCC(=O)Nc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H45NO2/c1-20(9-14-28(33)31-22-7-5-4-6-8-22)25-12-13-26-24-11-10-21-19-23(32)15-17-29(21,2)27(24)16-18-30(25,26)3/h4-8,20-21,23-27,32H,9-19H2,1-3H3,(H,31,33)/t20-,21-,23-,24+,25-,26+,27+,29+,30-/m1/s1
InChIKeyIVKADJQJFKFUJT-NSDFNNNCSA-N
XLogP7.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide?
The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide (CID 166634993) is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide.
What is the SMILES notation for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide?
The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide is C[C@H](CCC(=O)Nc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide?
The InChIKey is IVKADJQJFKFUJT-NSDFNNNCSA-N. The full InChI is InChI=1S/C30H45NO2/c1-20(9-14-28(33)31-22-7-5-4-6-8-22)25-12-13-26-24-11-10-21-19-23(32)15-17-29(21,2)27(24)16-18-30(25,26)3/h4-8,20-21,23-27,32H,9-19H2,1-3H3,(H,31,33)/t20-,21-,23-,24+,25-,26+,27+,29+,30-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide?
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide has a molecular weight of 451.70 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide is sourced from PubChem (CID 166634993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).