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

C34H49ClN2O4 — CID 10325987

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

(4R)-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 10325987) has the molecular formula C34H49ClN2O4 and a molecular weight of 585.23 g/mol. Its IUPAC name is (4R)-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

• Compound Name: (4R)-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• PubChem CID: 10325987
• Molecular Formula: C34H49ClN2O4
• Molecular Weight: 585.23 g/mol
• Exact Mass: 584.34
• IUPAC Name: (4R)-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• SMILES: Cc1ccc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
• InChI: InChI=1S/C34H49ClN2O4/c1-19-5-8-21(9-6-19)31-30(35)32(41)37(31)36-29(40)14-7-20(2)25-12-13-26-24-11-10-22-17-23(38)15-16-33(22,3)27(24)18-28(39)34(25,26)4/h5-6,8-9,20,22-28,30-31,38-39H,7,10-18H2,1-4H3,(H,36,40)/t20-,22+,23-,24+,25-,26+,27+,28+,30-,31-,33+,34-/m1/s1
• InChIKey: MJBSWNPLNYPRDY-VNJKVUBKSA-N
• XLogP: 5.92
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.23
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The IUPAC name of (4R)-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 10325987) is (4R)-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

What is the SMILES notation for (4R)-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The canonical SMILES for (4R)-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is Cc1ccc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1.

What is the InChIKey of (4R)-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The InChIKey is MJBSWNPLNYPRDY-VNJKVUBKSA-N. The full InChI is InChI=1S/C34H49ClN2O4/c1-19-5-8-21(9-6-19)31-30(35)32(41)37(31)36-29(40)14-7-20(2)25-12-13-26-24-11-10-22-17-23(38)15-16-33(22,3)27(24)18-28(39)34(25,26)4/h5-6,8-9,20,22-28,30-31,38-39H,7,10-18H2,1-4H3,(H,36,40)/t20-,22+,23-,24+,25-,26+,27+,28+,30-,31-,33+,34-/m1/s1.

What are the key properties of (4R)-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

(4R)-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 585.23 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 10325987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).