4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C44H56N2O4 — CID 90205973

About 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 90205973) has the molecular formula C44H56N2O4 and a molecular weight of 676.94 g/mol. Its IUPAC name is 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 90205973
• Molecular Formula: C44H56N2O4
• Molecular Weight: 676.94 g/mol
• Exact Mass: 676.42
• IUPAC Name: 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: C=C(C)[C@@H]1CCC2(NC(=O)c3cccc(C(N)=O)c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H56N2O4/c1-26(2)31-17-22-44(46-38(48)30-10-8-9-29(25-30)37(45)47)24-23-42(6)33(36(31)44)15-16-35-41(5)20-18-32(27-11-13-28(14-12-27)39(49)50)40(3,4)34(41)19-21-43(35,42)7/h8-14,18,25,31,33-36H,1,15-17,19-24H2,2-7H3,(H2,45,47)(H,46,48)(H,49,50)/t31-,33+,34-,35+,36+,41-,42+,43+,44?/m0/s1
• InChIKey: GQSDWIDBCHFQAY-OKHCODGLSA-N
• XLogP: 9.32
• TPSA: 109.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.94
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
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 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 90205973) is 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(C)[C@@H]1CCC2(NC(=O)c3cccc(C(N)=O)c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is GQSDWIDBCHFQAY-OKHCODGLSA-N. The full InChI is InChI=1S/C44H56N2O4/c1-26(2)31-17-22-44(46-38(48)30-10-8-9-29(25-30)37(45)47)24-23-42(6)33(36(31)44)15-16-35-41(5)20-18-32(27-11-13-28(14-12-27)39(49)50)40(3,4)34(41)19-21-43(35,42)7/h8-14,18,25,31,33-36H,1,15-17,19-24H2,2-7H3,(H2,45,47)(H,46,48)(H,49,50)/t31-,33+,34-,35+,36+,41-,42+,43+,44?/m0/s1.

What are the key properties of 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 676.94 g/mol, XLogP of 9.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(3-carbamoylbenzoyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 90205973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).