methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate

C36H51NO2 — CID 123260618

About methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate

methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate (PubChem CID 123260618) has the molecular formula C36H51NO2 and a molecular weight of 529.81 g/mol. Its IUPAC name is methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate.

Molecular Properties

• Compound Name: methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate
• PubChem CID: 123260618
• Molecular Formula: C36H51NO2
• Molecular Weight: 529.81 g/mol
• Exact Mass: 529.39
• IUPAC Name: methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate
• SMILES: C=CC1CCC2(N)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C36H51NO2/c1-8-23-15-20-36(37)22-21-34(5)27(30(23)36)13-14-29-33(4)18-16-26(24-9-11-25(12-10-24)31(38)39-7)32(2,3)28(33)17-19-35(29,34)6/h8-12,16,23,27-30H,1,13-15,17-22,37H2,2-7H3
• InChIKey: ZIFMOWUGDAHYDQ-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.81
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
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 methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate?

The IUPAC name of methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate (CID 123260618) is methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate.

What is the SMILES notation for methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate?

The canonical SMILES for methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate is C=CC1CCC2(N)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate?

The InChIKey is ZIFMOWUGDAHYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51NO2/c1-8-23-15-20-36(37)22-21-34(5)27(30(23)36)13-14-29-33(4)18-16-26(24-9-11-25(12-10-24)31(38)39-7)32(2,3)28(33)17-19-35(29,34)6/h8-12,16,23,27-30H,1,13-15,17-22,37H2,2-7H3.

What are the key properties of methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate?

methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate has a molecular weight of 529.81 g/mol, XLogP of 8.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate is sourced from PubChem (CID 123260618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).