(4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide

C41H66N2O — CID 121365782

IUPAC(4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide
SMILESCCCCCCC1CC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)CCN1c1ccccc1
InChIInChI=1S/C41H66N2O/c1-5-6-7-9-17-34-29-32(25-28-43(34)33-15-10-8-11-16-33)42-39(44)23-18-30(2)36-21-22-37-35-20-19-31-14-12-13-26-40(31,3)38(35)24-27-41(36,37)4/h8,10-11,15-16,30-32,34-38H,5-7,9,12-14,17-29H2,1-4H3,(H,42,44)/t30-,31?,32?,34?,35+,36-,37+,38+,40+,41-/m1/s1
InChIKeyYBBCSUVWGWZPQW-PPAYKWHLSA-N
MW602.99 g/mol
LogP10.58
Rot. Bonds11

About (4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide

(4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide (PubChem CID 121365782) has the molecular formula C41H66N2O and a molecular weight of 602.99 g/mol. Its IUPAC name is (4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide.

Molecular Properties

Compound Name(4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide
PubChem CID121365782
Molecular FormulaC41H66N2O
Molecular Weight602.99 g/mol
Exact Mass602.52
IUPAC Name(4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide
SMILESCCCCCCC1CC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)CCN1c1ccccc1
InChIInChI=1S/C41H66N2O/c1-5-6-7-9-17-34-29-32(25-28-43(34)33-15-10-8-11-16-33)42-39(44)23-18-30(2)36-21-22-37-35-20-19-31-14-12-13-26-40(31,3)38(35)24-27-41(36,37)4/h8,10-11,15-16,30-32,34-38H,5-7,9,12-14,17-29H2,1-4H3,(H,42,44)/t30-,31?,32?,34?,35+,36-,37+,38+,40+,41-/m1/s1
InChIKeyYBBCSUVWGWZPQW-PPAYKWHLSA-N
XLogP10.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.99
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide with MolForge

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Related Compounds

(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]tricosan-5-one
CID 141065784
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpentan-1-one
CID 141065738
4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 123851406
N-[4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]icosanamide
CID 174916795
(8R)-8-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid
CID 141013079
(4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide
CID 143815748
(Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide
CID 138722763
4-[(8R,10S,13R)-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-propylpentanamide
CID 145157664
N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide
CID 90906880
(4R)-4-[(8R,9S,10S,13R,14S,17R)-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-hydroxypentanamide
CID 22874801
(4R)-4-[(5S,10S,13R)-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-methylpentanamide
CID 134331009
4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130392407

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide?
The IUPAC name of (4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide (CID 121365782) is (4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide.
What is the SMILES notation for (4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide?
The canonical SMILES for (4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide is CCCCCCC1CC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)CCN1c1ccccc1.
What is the InChIKey of (4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide?
The InChIKey is YBBCSUVWGWZPQW-PPAYKWHLSA-N. The full InChI is InChI=1S/C41H66N2O/c1-5-6-7-9-17-34-29-32(25-28-43(34)33-15-10-8-11-16-33)42-39(44)23-18-30(2)36-21-22-37-35-20-19-31-14-12-13-26-40(31,3)38(35)24-27-41(36,37)4/h8,10-11,15-16,30-32,34-38H,5-7,9,12-14,17-29H2,1-4H3,(H,42,44)/t30-,31?,32?,34?,35+,36-,37+,38+,40+,41-/m1/s1.
What are the key properties of (4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide?
(4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide has a molecular weight of 602.99 g/mol, XLogP of 10.58, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(8R,9S,10S,13R,14S,17R)-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-(2-hexyl-1-phenylpiperidin-4-yl)pentanamide is sourced from PubChem (CID 121365782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).