sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide

C63H73N2NaO11 — CID 161138269

About sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide

sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide (PubChem CID 161138269) has the molecular formula C63H73N2NaO11 and a molecular weight of 1057.27 g/mol. Its IUPAC name is sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide
• PubChem CID: 161138269
• Molecular Formula: C63H73N2NaO11
• Molecular Weight: 1057.27 g/mol
• Exact Mass: 1056.51
• IUPAC Name: sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide
• SMILES: COC(=O)C1=C(C)c2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1.COc1ccc2c(c1)C(C)=C(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.[Na+].[OH-]
• InChI: InChI=1S/C32H37NO5.C31H35NO5.Na.H2O/c1-19-25-17-22(36-5)13-15-23(25)29-28(20-10-8-7-9-11-20)24-14-12-21(30(34)38-32(2,3)4)16-27(24)33(29)18-26(19)31(35)37-6;1-18-24-16-21(36-5)12-14-22(24)28-27(19-9-7-6-8-10-19)23-13-11-20(30(35)37-31(2,3)4)15-26(23)32(28)17-25(18)29(33)34;;/h12-17,20H,7-11,18H2,1-6H3;11-16,19H,6-10,17H2,1-5H3,(H,33,34);;1H2/q;;+1;/p-1
• InChIKey: UNBXONQEXWVKOD-UHFFFAOYSA-M
• XLogP: 11.30
• TPSA: 174.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.27
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide?

The IUPAC name of sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide (CID 161138269) is sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide?

The canonical SMILES for sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide is COC(=O)C1=C(C)c2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1.COc1ccc2c(c1)C(C)=C(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.[Na+].[OH-].

What is the InChIKey of sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide?

The InChIKey is UNBXONQEXWVKOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H37NO5.C31H35NO5.Na.H2O/c1-19-25-17-22(36-5)13-15-23(25)29-28(20-10-8-7-9-11-20)24-14-12-21(30(34)38-32(2,3)4)16-27(24)33(29)18-26(19)31(35)37-6;1-18-24-16-21(36-5)12-14-22(24)28-27(19-9-7-6-8-10-19)23-13-11-20(30(35)37-31(2,3)4)15-26(23)32(28)17-25(18)29(33)34;;/h12-17,20H,7-11,18H2,1-6H3;11-16,19H,6-10,17H2,1-5H3,(H,33,34);;1H2/q;;+1;/p-1.

What are the key properties of sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide?

sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide has a molecular weight of 1057.27 g/mol, XLogP of 11.30, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide is sourced from PubChem (CID 161138269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).