N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide

C43H54N2O10 — CID 163835157

About N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide

N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide (PubChem CID 163835157) has the molecular formula C43H54N2O10 and a molecular weight of 758.91 g/mol. Its IUPAC name is N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide.

Molecular Properties

• Compound Name: N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide
• PubChem CID: 163835157
• Molecular Formula: C43H54N2O10
• Molecular Weight: 758.91 g/mol
• Exact Mass: 758.38
• IUPAC Name: N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide
• SMILES: CC(C)CCCC(C)C1CCC2C3CC(O[NH+]([O-])c4ccc5c(c4)C(=O)OC5=O)C4CC(O[NH+]([O-])c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C43H54N2O10/c1-23(2)7-6-8-24(3)33-13-14-34-32-22-37(55-45(51)26-10-12-29-31(20-26)41(49)53-39(29)47)36-21-27(15-17-43(36,5)35(32)16-18-42(33,34)4)54-44(50)25-9-11-28-30(19-25)40(48)52-38(28)46/h9-12,19-20,23-24,27,32-37,44-45H,6-8,13-18,21-22H2,1-5H3
• InChIKey: OHCCCARPWWTELU-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 160.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.91
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide?

The IUPAC name of N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide (CID 163835157) is N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide.

What is the SMILES notation for N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide?

The canonical SMILES for N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide is CC(C)CCCC(C)C1CCC2C3CC(O[NH+]([O-])c4ccc5c(c4)C(=O)OC5=O)C4CC(O[NH+]([O-])c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C.

What is the InChIKey of N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide?

The InChIKey is OHCCCARPWWTELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N2O10/c1-23(2)7-6-8-24(3)33-13-14-34-32-22-37(55-45(51)26-10-12-29-31(20-26)41(49)53-39(29)47)36-21-27(15-17-43(36,5)35(32)16-18-42(33,34)4)54-44(50)25-9-11-28-30(19-25)40(48)52-38(28)46/h9-12,19-20,23-24,27,32-37,44-45H,6-8,13-18,21-22H2,1-5H3.

What are the key properties of N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide?

N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide has a molecular weight of 758.91 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide is sourced from PubChem (CID 163835157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).