(4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C24H37NO3 — CID 163520742

About (4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 163520742) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is (4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 163520742
• Molecular Formula: C24H37NO3
• Molecular Weight: 387.56 g/mol
• Exact Mass: 387.28
• IUPAC Name: (4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C[C@H](CCC(=O)O)[C@H]1CCC2C3CC=C4C[C@H](N=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C24H37NO3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25-28)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21H,4,6-14H2,1-3H3,(H,26,27)/t15-,17-,18?,19-,20?,21?,23+,24-/m1/s1
• InChIKey: DKOSYIPBRCIKSV-CBXUJCOHSA-N
• XLogP: 6.20
• TPSA: 66.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.56
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of (4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 163520742) is (4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

What is the SMILES notation for (4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The canonical SMILES for (4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CCC2C3CC=C4C[C@H](N=O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The InChIKey is DKOSYIPBRCIKSV-CBXUJCOHSA-N. The full InChI is InChI=1S/C24H37NO3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25-28)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21H,4,6-14H2,1-3H3,(H,26,27)/t15-,17-,18?,19-,20?,21?,23+,24-/m1/s1.

What are the key properties of (4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

(4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 387.56 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 163520742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).