7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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

C28H21NO7 — CID 11812876

IUPAC7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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
SMILESCOc1cccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)c1
InChIInChI=1S/C28H21NO7/c1-33-16-6-4-5-15(9-16)24-25-18-12-23(35-3)20(31)13-21(18)36-28(32)27(25)29-8-7-14-10-19(30)22(34-2)11-17(14)26(24)29/h4-13,30-31H,1-3H3
InChIKeyYMEGTTNXCFCPBX-UHFFFAOYSA-N
MW483.48 g/mol
LogP5.46
Rot. Bonds4

About 7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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

7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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 11812876) has the molecular formula C28H21NO7 and a molecular weight of 483.48 g/mol. Its IUPAC name is 7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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 Name7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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 CID11812876
Molecular FormulaC28H21NO7
Molecular Weight483.48 g/mol
Exact Mass483.13
IUPAC Name7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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
SMILESCOc1cccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)c1
InChIInChI=1S/C28H21NO7/c1-33-16-6-4-5-15(9-16)24-25-18-12-23(35-3)20(31)13-21(18)36-28(32)27(25)29-8-7-14-10-19(30)22(34-2)11-17(14)26(24)29/h4-13,30-31H,1-3H3
InChIKeyYMEGTTNXCFCPBX-UHFFFAOYSA-N
XLogP5.46
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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 7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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 7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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 11812876) is 7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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 7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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 7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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 COc1cccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)c1.
What is the InChIKey of 7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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 YMEGTTNXCFCPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO7/c1-33-16-6-4-5-15(9-16)24-25-18-12-23(35-3)20(31)13-21(18)36-28(32)27(25)29-8-7-14-10-19(30)22(34-2)11-17(14)26(24)29/h4-13,30-31H,1-3H3.
What are the key properties of 7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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?
7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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 483.48 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dihydroxy-8,16-dimethoxy-12-(3-methoxyphenyl)-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 11812876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).