12-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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

C34H32ClNO8 — CID 132511663

About 12-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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 132511663) has the molecular formula C34H32ClNO8 and a molecular weight of 618.08 g/mol. Its IUPAC name is 12-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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 Name: 12-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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: 132511663
• Molecular Formula: C34H32ClNO8
• Molecular Weight: 618.08 g/mol
• Exact Mass: 617.18
• IUPAC Name: 12-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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
• SMILES: COc1cc(Cl)c(-c2c3c4cc(OC)c(OC(C)C)cc4oc(=O)c3n3ccc4cc(OC(C)C)c(OC)cc4c23)cc1O
• InChI: InChI=1S/C34H32ClNO8/c1-16(2)42-28-10-18-8-9-36-32(19(18)12-26(28)40-6)30(20-11-23(37)25(39-5)14-22(20)35)31-21-13-27(41-7)29(43-17(3)4)15-24(21)44-34(38)33(31)36/h8-17,37H,1-7H3
• InChIKey: WHBOGGSAVBHCHR-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 101.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.08
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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 132511663) is 12-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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 COc1cc(Cl)c(-c2c3c4cc(OC)c(OC(C)C)cc4oc(=O)c3n3ccc4cc(OC(C)C)c(OC)cc4c23)cc1O.

What is the InChIKey of 12-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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 WHBOGGSAVBHCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClNO8/c1-16(2)42-28-10-18-8-9-36-32(19(18)12-26(28)40-6)30(20-11-23(37)25(39-5)14-22(20)35)31-21-13-27(41-7)29(43-17(3)4)15-24(21)44-34(38)33(31)36/h8-17,37H,1-7H3.

What are the key properties of 12-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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 618.08 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-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 132511663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).