4-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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

C48H63N3O3 — CID 77467788

About 4-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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 77467788) has the molecular formula C48H63N3O3 and a molecular weight of 730.05 g/mol. Its IUPAC name is 4-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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: 77467788
• Molecular Formula: C48H63N3O3
• Molecular Weight: 730.05 g/mol
• Exact Mass: 729.49
• IUPAC Name: 4-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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)C1CCC2(NC(=O)N(C)CCn3ccc4ccccc43)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C48H63N3O3/c1-31(2)35-19-25-48(49-43(54)50(8)29-30-51-28-22-33-11-9-10-12-38(33)51)27-26-46(6)37(41(35)48)17-18-40-45(5)23-20-36(32-13-15-34(16-14-32)42(52)53)44(3,4)39(45)21-24-47(40,46)7/h9-16,20,22,28,35,37,39-41H,1,17-19,21,23-27,29-30H2,2-8H3,(H,49,54)(H,52,53)
• InChIKey: TYFHZVPFJHBLMI-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.05
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	2
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-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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 77467788) is 4-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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)C1CCC2(NC(=O)N(C)CCn3ccc4ccccc43)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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 TYFHZVPFJHBLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63N3O3/c1-31(2)35-19-25-48(49-43(54)50(8)29-30-51-28-22-33-11-9-10-12-38(33)51)27-26-46(6)37(41(35)48)17-18-40-45(5)23-20-36(32-13-15-34(16-14-32)42(52)53)44(3,4)39(45)21-24-47(40,46)7/h9-16,20,22,28,35,37,39-41H,1,17-19,21,23-27,29-30H2,2-8H3,(H,49,54)(H,52,53).

What are the key properties of 4-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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 730.05 g/mol, XLogP of 11.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-[[2-indol-1-ylethyl(methyl)carbamoyl]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 77467788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).