12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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

C29H23NO8 — CID 58685328

IUPAC12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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
SMILESCOc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(O)cc3ccn21
InChIInChI=1S/C29H23NO8/c1-34-20-6-5-15(10-24(20)37-4)25-26-17-12-23(36-3)19(32)13-21(17)38-29(33)28(26)30-8-7-14-9-18(31)22(35-2)11-16(14)27(25)30/h5-13,31-32H,1-4H3
InChIKeyYFXYEHRPPNIWJS-UHFFFAOYSA-N
MW513.50 g/mol
LogP5.46
Rot. Bonds5

About 12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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

12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 58685328) has the molecular formula C29H23NO8 and a molecular weight of 513.50 g/mol. Its IUPAC name is 12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 Name12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 CID58685328
Molecular FormulaC29H23NO8
Molecular Weight513.50 g/mol
Exact Mass513.14
IUPAC Name12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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
SMILESCOc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(O)cc3ccn21
InChIInChI=1S/C29H23NO8/c1-34-20-6-5-15(10-24(20)37-4)25-26-17-12-23(36-3)19(32)13-21(17)38-29(33)28(26)30-8-7-14-9-18(31)22(35-2)11-16(14)27(25)30/h5-13,31-32H,1-4H3
InChIKeyYFXYEHRPPNIWJS-UHFFFAOYSA-N
XLogP5.46
TPSA112.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 58685328) is 12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(O)cc3ccn21.
What is the InChIKey of 12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 YFXYEHRPPNIWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO8/c1-34-20-6-5-15(10-24(20)37-4)25-26-17-12-23(36-3)19(32)13-21(17)38-29(33)28(26)30-8-7-14-9-18(31)22(35-2)11-16(14)27(25)30/h5-13,31-32H,1-4H3.
What are the key properties of 12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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?
12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 513.50 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 58685328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).