7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one

C27H18N2O8 — CID 58685448

IUPAC7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
SMILESCOc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c([N+](=O)[O-])cccc4c23)ccc1O
InChIInChI=1S/C27H18N2O8/c1-35-21-10-13(6-7-18(21)30)23-24-16-11-22(36-2)19(31)12-20(16)37-27(32)26(24)28-9-8-14-15(25(23)28)4-3-5-17(14)29(33)34/h3-12,30-31H,1-2H3
InChIKeyUUYYCQIWZFKEGA-UHFFFAOYSA-N
MW498.45 g/mol
LogP5.36
Rot. Bonds4

About 7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one

7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one (PubChem CID 58685448) has the molecular formula C27H18N2O8 and a molecular weight of 498.45 g/mol. Its IUPAC name is 7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one.

Molecular Properties

Compound Name7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
PubChem CID58685448
Molecular FormulaC27H18N2O8
Molecular Weight498.45 g/mol
Exact Mass498.11
IUPAC Name7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
SMILESCOc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c([N+](=O)[O-])cccc4c23)ccc1O
InChIInChI=1S/C27H18N2O8/c1-35-21-10-13(6-7-18(21)30)23-24-16-11-22(36-2)19(31)12-20(16)37-27(32)26(24)28-9-8-14-15(25(23)28)4-3-5-17(14)29(33)34/h3-12,30-31H,1-2H3
InChIKeyUUYYCQIWZFKEGA-UHFFFAOYSA-N
XLogP5.36
TPSA136.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?
The IUPAC name of 7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one (CID 58685448) is 7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one.
What is the SMILES notation for 7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?
The canonical SMILES for 7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one is COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c([N+](=O)[O-])cccc4c23)ccc1O.
What is the InChIKey of 7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?
The InChIKey is UUYYCQIWZFKEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O8/c1-35-21-10-13(6-7-18(21)30)23-24-16-11-22(36-2)19(31)12-20(16)37-27(32)26(24)28-9-8-14-15(25(23)28)4-3-5-17(14)29(33)34/h3-12,30-31H,1-2H3.
What are the key properties of 7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?
7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one has a molecular weight of 498.45 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-methoxy-18-nitro-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one is sourced from PubChem (CID 58685448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).