2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid

C46H56N2O8 — CID 3779186

About 2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid

2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid (PubChem CID 3779186) has the molecular formula C46H56N2O8 and a molecular weight of 764.96 g/mol. Its IUPAC name is 2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid
• PubChem CID: 3779186
• Molecular Formula: C46H56N2O8
• Molecular Weight: 764.96 g/mol
• Exact Mass: 764.40
• IUPAC Name: 2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid
• SMILES: C=C(C)C1CCC2(C=NOC(=O)c3ccccc3C(=O)O)CCC3(C)C(CCC4C5(C)CCC(=NOC(=O)c6ccccc6C(=O)O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C46H56N2O8/c1-27(2)28-18-23-46(26-47-55-40(53)31-14-10-8-12-29(31)38(49)50)25-24-44(6)33(37(28)46)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)48-56-41(54)32-15-11-9-13-30(32)39(51)52/h8-15,26,28,33-35,37H,1,16-25H2,2-7H3,(H,49,50)(H,51,52)
• InChIKey: NYVBOMQLJNMIIP-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 151.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.96
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid?

The IUPAC name of 2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid (CID 3779186) is 2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid.

What is the SMILES notation for 2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid?

The canonical SMILES for 2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid is C=C(C)C1CCC2(C=NOC(=O)c3ccccc3C(=O)O)CCC3(C)C(CCC4C5(C)CCC(=NOC(=O)c6ccccc6C(=O)O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid?

The InChIKey is NYVBOMQLJNMIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N2O8/c1-27(2)28-18-23-46(26-47-55-40(53)31-14-10-8-12-29(31)38(49)50)25-24-44(6)33(37(28)46)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)48-56-41(54)32-15-11-9-13-30(32)39(51)52/h8-15,26,28,33-35,37H,1,16-25H2,2-7H3,(H,49,50)(H,51,52).

What are the key properties of 2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid?

2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid has a molecular weight of 764.96 g/mol, XLogP of 10.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid is sourced from PubChem (CID 3779186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).