4-[5a,5b,8,8,11a-pentamethyl-3a-[2-[(6-methylpyridazin-3-yl)amino]ethylamino]-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

C43H60N4O2 — CID 77467780

About 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-[(6-methylpyridazin-3-yl)amino]ethylamino]-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-[(6-methylpyridazin-3-yl)amino]ethylamino]-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 77467780) has the molecular formula C43H60N4O2 and a molecular weight of 664.98 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-[(6-methylpyridazin-3-yl)amino]ethylamino]-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-[(6-methylpyridazin-3-yl)amino]ethylamino]-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: 77467780
• Molecular Formula: C43H60N4O2
• Molecular Weight: 664.98 g/mol
• Exact Mass: 664.47
• IUPAC Name: 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-[(6-methylpyridazin-3-yl)amino]ethylamino]-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(NCCNc3ccc(C)nn3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C43H60N4O2/c1-27(2)31-17-22-43(45-26-25-44-36-16-9-28(3)46-47-36)24-23-41(7)33(37(31)43)14-15-35-40(6)20-18-32(29-10-12-30(13-11-29)38(48)49)39(4,5)34(40)19-21-42(35,41)8/h9-13,16,18,31,33-35,37,45H,1,14-15,17,19-26H2,2-8H3,(H,44,47)(H,48,49)
• InChIKey: WQLZLACIUNBJLQ-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 87.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.98
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(6-methylpyridazin-3-yl)amino]ethylamino]-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-[(6-methylpyridazin-3-yl)amino]ethylamino]-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 77467780) is 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-[(6-methylpyridazin-3-yl)amino]ethylamino]-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-[(6-methylpyridazin-3-yl)amino]ethylamino]-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-[(6-methylpyridazin-3-yl)amino]ethylamino]-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(NCCNc3ccc(C)nn3)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-[(6-methylpyridazin-3-yl)amino]ethylamino]-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 WQLZLACIUNBJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60N4O2/c1-27(2)31-17-22-43(45-26-25-44-36-16-9-28(3)46-47-36)24-23-41(7)33(37(31)43)14-15-35-40(6)20-18-32(29-10-12-30(13-11-29)38(48)49)39(4,5)34(40)19-21-42(35,41)8/h9-13,16,18,31,33-35,37,45H,1,14-15,17,19-26H2,2-8H3,(H,44,47)(H,48,49).

What are the key properties of 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-[(6-methylpyridazin-3-yl)amino]ethylamino]-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-[(6-methylpyridazin-3-yl)amino]ethylamino]-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 664.98 g/mol, XLogP of 9.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-[(6-methylpyridazin-3-yl)amino]ethylamino]-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 77467780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).