4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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

C40H59NO2 — CID 77467799

About 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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 77467799) has the molecular formula C40H59NO2 and a molecular weight of 585.92 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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: 77467799
• Molecular Formula: C40H59NO2
• Molecular Weight: 585.92 g/mol
• Exact Mass: 585.45
• IUPAC Name: 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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(NCC(C)C)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C40H59NO2/c1-25(2)24-41-40-21-16-29(26(3)4)34(40)31-14-15-33-37(7)19-17-30(27-10-12-28(13-11-27)35(42)43)36(5,6)32(37)18-20-39(33,9)38(31,8)22-23-40/h10-13,17,25,29,31-34,41H,3,14-16,18-24H2,1-2,4-9H3,(H,42,43)
• InChIKey: FHUOPAYVFRGGIB-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.92
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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 77467799) is 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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(NCC(C)C)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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 FHUOPAYVFRGGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59NO2/c1-25(2)24-41-40-21-16-29(26(3)4)34(40)31-14-15-33-37(7)19-17-30(27-10-12-28(13-11-27)35(42)43)36(5,6)32(37)18-20-39(33,9)38(31,8)22-23-40/h10-13,17,25,29,31-34,41H,3,14-16,18-24H2,1-2,4-9H3,(H,42,43).

What are the key properties of 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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 585.92 g/mol, XLogP of 10.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-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 77467799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).