(4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid

C36H49N3O9 — CID 162162468

About (4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid

(4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid (PubChem CID 162162468) has the molecular formula C36H49N3O9 and a molecular weight of 667.80 g/mol. Its IUPAC name is (4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid
• PubChem CID: 162162468
• Molecular Formula: C36H49N3O9
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.35
• IUPAC Name: (4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid
• SMILES: C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CCC(=O)O)Cc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C36H49N3O9/c1-20(4-12-30(40)41)26-9-10-27-25-8-7-23-19-24(14-16-35(23,2)28(25)15-17-36(26,27)3)47-34(44)22(6-13-31(42)43)18-21-5-11-29(39(45)46)33-32(21)37-48-38-33/h5,11,20,22-28H,4,6-10,12-19H2,1-3H3,(H,40,41)(H,42,43)/t20-,22-,23-,24-,25+,26?,27+,28+,35+,36-/m1/s1
• InChIKey: PLUISJQVFHLHMR-DHSHMAIMSA-N
• XLogP: 7.23
• TPSA: 182.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid (CID 162162468) is (4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid is C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CCC(=O)O)Cc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid?

The InChIKey is PLUISJQVFHLHMR-DHSHMAIMSA-N. The full InChI is InChI=1S/C36H49N3O9/c1-20(4-12-30(40)41)26-9-10-27-25-8-7-23-19-24(14-16-35(23,2)28(25)15-17-36(26,27)3)47-34(44)22(6-13-31(42)43)18-21-5-11-29(39(45)46)33-32(21)37-48-38-33/h5,11,20,22-28H,4,6-10,12-19H2,1-3H3,(H,40,41)(H,42,43)/t20-,22-,23-,24-,25+,26?,27+,28+,35+,36-/m1/s1.

What are the key properties of (4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid?

(4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid has a molecular weight of 667.80 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid is sourced from PubChem (CID 162162468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).