12-(2-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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

C28H20BrNO8 — CID 132965787

IUPAC12-(2-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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
SMILESCOc1cc(Br)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIInChI=1S/C28H20BrNO8/c1-35-21-8-13-12(6-17(21)31)4-5-30-26(13)24(14-7-18(32)23(37-3)10-16(14)29)25-15-9-22(36-2)19(33)11-20(15)38-28(34)27(25)30/h4-11,31-33H,1-3H3
InChIKeyFQVHASCODSMUPH-UHFFFAOYSA-N
MW578.37 g/mol
LogP5.92
Rot. Bonds4

About 12-(2-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 132965787) has the molecular formula C28H20BrNO8 and a molecular weight of 578.37 g/mol. Its IUPAC name is 12-(2-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 Name12-(2-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 CID132965787
Molecular FormulaC28H20BrNO8
Molecular Weight578.37 g/mol
Exact Mass577.04
IUPAC Name12-(2-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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
SMILESCOc1cc(Br)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIInChI=1S/C28H20BrNO8/c1-35-21-8-13-12(6-17(21)31)4-5-30-26(13)24(14-7-18(32)23(37-3)10-16(14)29)25-15-9-22(36-2)19(33)11-20(15)38-28(34)27(25)30/h4-11,31-33H,1-3H3
InChIKeyFQVHASCODSMUPH-UHFFFAOYSA-N
XLogP5.92
TPSA123.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.37
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 12-(2-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 132965787) is 12-(2-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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(Br)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.
What is the InChIKey of 12-(2-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 FQVHASCODSMUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrNO8/c1-35-21-8-13-12(6-17(21)31)4-5-30-26(13)24(14-7-18(32)23(37-3)10-16(14)29)25-15-9-22(36-2)19(33)11-20(15)38-28(34)27(25)30/h4-11,31-33H,1-3H3.
What are the key properties of 12-(2-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 578.37 g/mol, XLogP of 5.92, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-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 132965787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).