4-[3a-[(2-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C42H59NO4 — CID 123892471

About 4-[3a-[(2-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[3a-[(2-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 123892471) has the molecular formula C42H59NO4 and a molecular weight of 641.94 g/mol. Its IUPAC name is 4-[3a-[(2-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-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-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 123892471
• Molecular Formula: C42H59NO4
• Molecular Weight: 641.94 g/mol
• Exact Mass: 641.44
• IUPAC Name: 4-[3a-[(2-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-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)CC1CCC2(NCC3CC3C(=O)O)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C42H59NO4/c1-25(2)22-28-14-19-42(43-24-29-23-30(29)37(46)47)21-20-40(6)32(35(28)42)12-13-34-39(5)17-15-31(26-8-10-27(11-9-26)36(44)45)38(3,4)33(39)16-18-41(34,40)7/h8-11,15,28-30,32-35,43H,1,12-14,16-24H2,2-7H3,(H,44,45)(H,46,47)
• InChIKey: FLVYKBZZMWRWJO-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.94
LogP ≤ 5	9.49
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-[3a-[(2-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-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-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 123892471) is 4-[3a-[(2-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-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-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-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-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-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)CC1CCC2(NCC3CC3C(=O)O)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-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is FLVYKBZZMWRWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59NO4/c1-25(2)22-28-14-19-42(43-24-29-23-30(29)37(46)47)21-20-40(6)32(35(28)42)12-13-34-39(5)17-15-31(26-8-10-27(11-9-26)36(44)45)38(3,4)33(39)16-18-41(34,40)7/h8-11,15,28-30,32-35,43H,1,12-14,16-24H2,2-7H3,(H,44,45)(H,46,47).

What are the key properties of 4-[3a-[(2-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[3a-[(2-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-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 641.94 g/mol, XLogP of 9.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-[(2-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-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 123892471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).