7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C37H36ClN3O12 — CID 135640086

About 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 135640086) has the molecular formula C37H36ClN3O12 and a molecular weight of 750.16 g/mol. Its IUPAC name is 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 135640086
• Molecular Formula: C37H36ClN3O12
• Molecular Weight: 750.16 g/mol
• Exact Mass: 749.20
• IUPAC Name: 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(C(CC(=O)N2C[C@H]3C[C@@H](C2)c2ccc([N+](=O)[O-])c(=O)n2C3)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O
• InChI: InChI=1S/C37H36ClN3O12/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/h5-8,11,13,17-18,20-21,42,45H,9-10,12,14-16H2,1-4H3/t17?,18-,20+,21?,37?/m1/s1
• InChIKey: KYIWSTFITXXGRQ-IEPUDYJWSA-N
• XLogP: 4.70
• TPSA: 196.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.16
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 135640086) is 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(C(CC(=O)N2C[C@H]3C[C@@H](C2)c2ccc([N+](=O)[O-])c(=O)n2C3)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O.

What is the InChIKey of 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The InChIKey is KYIWSTFITXXGRQ-IEPUDYJWSA-N. The full InChI is InChI=1S/C37H36ClN3O12/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/h5-8,11,13,17-18,20-21,42,45H,9-10,12,14-16H2,1-4H3/t17?,18-,20+,21?,37?/m1/s1.

What are the key properties of 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 750.16 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 135640086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).