(1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide

C37H38ClN3O12 — CID 163179270

About (1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide

(1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (PubChem CID 163179270) has the molecular formula C37H38ClN3O12 and a molecular weight of 752.17 g/mol. Its IUPAC name is (1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.

Molecular Properties

• Compound Name: (1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
• PubChem CID: 163179270
• Molecular Formula: C37H38ClN3O12
• Molecular Weight: 752.17 g/mol
• Exact Mass: 751.21
• IUPAC Name: (1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
• SMILES: COc1cc(C(CC(=O)N2C[C@H]3C[C@@H](C2)c2ccc([NH+]([O-])O)c(=O)n2C3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O
• InChI: InChI=1S/C37H38ClN3O12/c1-17-9-25(43)30(34(45)37(17)35(46)31-27(51-3)13-28(52-4)32(38)33(31)53-37)21(19-5-8-24(42)26(11-19)50-2)12-29(44)39-14-18-10-20(16-39)22-6-7-23(41(48)49)36(47)40(22)15-18/h5-8,11,13,17-18,20-21,41-42,45,48H,9-10,12,14-16H2,1-4H3/t17-,18-,20+,21?,37+/m1/s1
• InChIKey: YLSOUSRILMSZGW-AMJDYBRUSA-N
• XLogP: 3.19
• TPSA: 201.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.17
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?

The IUPAC name of (1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (CID 163179270) is (1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.

What is the SMILES notation for (1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?

The canonical SMILES for (1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is COc1cc(C(CC(=O)N2C[C@H]3C[C@@H](C2)c2ccc([NH+]([O-])O)c(=O)n2C3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O.

What is the InChIKey of (1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?

The InChIKey is YLSOUSRILMSZGW-AMJDYBRUSA-N. The full InChI is InChI=1S/C37H38ClN3O12/c1-17-9-25(43)30(34(45)37(17)35(46)31-27(51-3)13-28(52-4)32(38)33(31)53-37)21(19-5-8-24(42)26(11-19)50-2)12-29(44)39-14-18-10-20(16-39)22-6-7-23(41(48)49)36(47)40(22)15-18/h5-8,11,13,17-18,20-21,41-42,45,48H,9-10,12,14-16H2,1-4H3/t17-,18-,20+,21?,37+/m1/s1.

What are the key properties of (1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?

(1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide has a molecular weight of 752.17 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is sourced from PubChem (CID 163179270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).