17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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

C29H24N2O7 — CID 162670491

About 17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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

17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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 162670491) has the molecular formula C29H24N2O7 and a molecular weight of 512.52 g/mol. Its IUPAC name is 17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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 Name: 17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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: 162670491
• Molecular Formula: C29H24N2O7
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.16
• IUPAC Name: 17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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
• SMILES: COc1ccc(-c2c3c4cc(OC)c(OC)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
• InChI: InChI=1S/C29H24N2O7/c1-35-21-6-5-15(10-19(21)32)25-26-17-12-23(37-3)24(38-4)13-18(17)30-29(34)28(26)31-8-7-14-9-20(33)22(36-2)11-16(14)27(25)31/h5-13,32-33H,1-4H3,(H,30,34)
• InChIKey: UXDKWMOSJYFNNQ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 114.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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 17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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 162670491) is 17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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 17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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 17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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(OC)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.

What is the InChIKey of 17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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 UXDKWMOSJYFNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O7/c1-35-21-6-5-15(10-19(21)32)25-26-17-12-23(37-3)24(38-4)13-18(17)30-29(34)28(26)31-8-7-14-9-20(33)22(36-2)11-16(14)27(25)31/h5-13,32-33H,1-4H3,(H,30,34).

What are the key properties of 17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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?

17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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 512.52 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-7,8,16-trimethoxy-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 162670491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).