12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one

About 12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one

12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one (PubChem CID 10076100) has the molecular formula C30H27NO9 and a molecular weight of 545.54 g/mol. Its IUPAC name is 12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one.

Molecular Properties

Compound Name	12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one
PubChem CID	10076100
Molecular Formula	C30H27NO9
Molecular Weight	545.54 g/mol
Exact Mass	545.17
IUPAC Name	12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one
SMILES	COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(OC)c(OC)c2)c2n1CCc1c-2cc(OC)c(OC)c1O
InChI	InChI=1S/C30H27NO9/c1-35-19-7-6-14(10-22(19)37-3)24-25-17-12-21(36-2)18(32)13-20(17)40-30(34)27(25)31-9-8-15-16(26(24)31)11-23(38-4)29(39-5)28(15)33/h6-7,10-13,32-33H,8-9H2,1-5H3
InChIKey	GSLSPEZTQVEGOE-UHFFFAOYSA-N
XLogP	5.09
TPSA	121.75 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one?

The IUPAC name of 12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one (CID 10076100) is 12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one.

What is the SMILES notation for 12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one?

The canonical SMILES for 12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one is COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(OC)c(OC)c2)c2n1CCc1c-2cc(OC)c(OC)c1O.

What is the InChIKey of 12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one?

The InChIKey is GSLSPEZTQVEGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO9/c1-35-19-7-6-14(10-22(19)37-3)24-25-17-12-21(36-2)18(32)13-20(17)40-30(34)27(25)31-9-8-15-16(26(24)31)11-23(38-4)29(39-5)28(15)33/h6-7,10-13,32-33H,8-9H2,1-5H3.

What are the key properties of 12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one?

12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one has a molecular weight of 545.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-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-one is sourced from PubChem (CID 10076100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).