17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

C27H19NO6 — CID 11080921

IUPAC17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
SMILESCOc1cc(-c2c3c4ccccc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)ccc1O
InChIInChI=1S/C27H19NO6/c1-32-21-12-15(7-8-18(21)29)23-24-16-5-3-4-6-20(16)34-27(31)26(24)28-10-9-14-11-19(30)22(33-2)13-17(14)25(23)28/h3-13,29-30H,1-2H3
InChIKeyZOOXSAMQLOCIMP-UHFFFAOYSA-N
MW453.45 g/mol
LogP5.45
Rot. Bonds3

About 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one (PubChem CID 11080921) has the molecular formula C27H19NO6 and a molecular weight of 453.45 g/mol. Its IUPAC name is 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one.

Molecular Properties

Compound Name17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
PubChem CID11080921
Molecular FormulaC27H19NO6
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Name17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
SMILESCOc1cc(-c2c3c4ccccc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)ccc1O
InChIInChI=1S/C27H19NO6/c1-32-21-12-15(7-8-18(21)29)23-24-16-5-3-4-6-20(16)34-27(31)26(24)28-10-9-14-11-19(30)22(33-2)13-17(14)25(23)28/h3-13,29-30H,1-2H3
InChIKeyZOOXSAMQLOCIMP-UHFFFAOYSA-N
XLogP5.45
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-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 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?
The IUPAC name of 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one (CID 11080921) is 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one.
What is the SMILES notation for 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?
The canonical SMILES for 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one is COc1cc(-c2c3c4ccccc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)ccc1O.
What is the InChIKey of 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?
The InChIKey is ZOOXSAMQLOCIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO6/c1-32-21-12-15(7-8-18(21)29)23-24-16-5-3-4-6-20(16)34-27(31)26(24)28-10-9-14-11-19(30)22(33-2)13-17(14)25(23)28/h3-13,29-30H,1-2H3.
What are the key properties of 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?
17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one has a molecular weight of 453.45 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-16-methoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one is sourced from PubChem (CID 11080921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).