7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

C28H22N2O7 — CID 122387893

IUPAC7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
SMILESCOc1ccc(-c2c3c4cc(OC)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIInChI=1S/C28H22N2O7/c1-35-21-5-4-14(9-18(21)31)24-25-16-11-23(37-3)20(33)12-17(16)29-28(34)27(25)30-7-6-13-8-19(32)22(36-2)10-15(13)26(24)30/h4-12,31-33H,1-3H3,(H,29,34)
InChIKeyNZFSEFXZZPPHMO-UHFFFAOYSA-N
MW498.49 g/mol
LogP4.90
Rot. Bonds4

About 7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[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 122387893) has the molecular formula C28H22N2O7 and a molecular weight of 498.49 g/mol. Its IUPAC name is 7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[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 Name7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
PubChem CID122387893
Molecular FormulaC28H22N2O7
Molecular Weight498.49 g/mol
Exact Mass498.14
IUPAC Name7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
SMILESCOc1ccc(-c2c3c4cc(OC)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIInChI=1S/C28H22N2O7/c1-35-21-5-4-14(9-18(21)31)24-25-16-11-23(37-3)20(33)12-17(16)29-28(34)27(25)30-7-6-13-8-19(32)22(36-2)10-15(13)26(24)30/h4-12,31-33H,1-3H3,(H,29,34)
InChIKeyNZFSEFXZZPPHMO-UHFFFAOYSA-N
XLogP4.90
TPSA125.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[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 7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[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 7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one (CID 122387893) is 7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[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 7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[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 7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one is COc1ccc(-c2c3c4cc(OC)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.
What is the InChIKey of 7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[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 NZFSEFXZZPPHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O7/c1-35-21-5-4-14(9-18(21)31)24-25-16-11-23(37-3)20(33)12-17(16)29-28(34)27(25)30-7-6-13-8-19(32)22(36-2)10-15(13)26(24)30/h4-12,31-33H,1-3H3,(H,29,34).
What are the key properties of 7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?
7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[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 498.49 g/mol, XLogP of 4.90, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[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 122387893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).