12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol

C29H27NO6 — CID 101090935

IUPAC12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol
SMILESCOc1ccc(-c2c3c(n4c2-c2cc(OC)c(OC)cc2CC4)C(O)Oc2ccccc2-3)cc1OC
InChIInChI=1S/C29H27NO6/c1-32-21-10-9-17(14-22(21)33-2)25-26-18-7-5-6-8-20(18)36-29(31)28(26)30-12-11-16-13-23(34-3)24(35-4)15-19(16)27(25)30/h5-10,13-15,29,31H,11-12H2,1-4H3
InChIKeyVXEBDQRIZHNQSX-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.46
Rot. Bonds5

About 12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol

12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol (PubChem CID 101090935) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is 12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol.

Molecular Properties

Compound Name12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol
PubChem CID101090935
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Name12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol
SMILESCOc1ccc(-c2c3c(n4c2-c2cc(OC)c(OC)cc2CC4)C(O)Oc2ccccc2-3)cc1OC
InChIInChI=1S/C29H27NO6/c1-32-21-10-9-17(14-22(21)33-2)25-26-18-7-5-6-8-20(18)36-29(31)28(26)30-12-11-16-13-23(34-3)24(35-4)15-19(16)27(25)30/h5-10,13-15,29,31H,11-12H2,1-4H3
InChIKeyVXEBDQRIZHNQSX-UHFFFAOYSA-N
XLogP5.46
TPSA71.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol?
The IUPAC name of 12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol (CID 101090935) is 12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol.
What is the SMILES notation for 12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol?
The canonical SMILES for 12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol is COc1ccc(-c2c3c(n4c2-c2cc(OC)c(OC)cc2CC4)C(O)Oc2ccccc2-3)cc1OC.
What is the InChIKey of 12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol?
The InChIKey is VXEBDQRIZHNQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6/c1-32-21-10-9-17(14-22(21)33-2)25-26-18-7-5-6-8-20(18)36-29(31)28(26)30-12-11-16-13-23(34-3)24(35-4)15-19(16)27(25)30/h5-10,13-15,29,31H,11-12H2,1-4H3.
What are the key properties of 12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol?
12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol has a molecular weight of 485.54 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol is sourced from PubChem (CID 101090935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).