7,17-dihydroxy-12-(4-hydroxyphenyl)-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

C27H19NO7 — CID 10412375

IUPAC7,17-dihydroxy-12-(4-hydroxyphenyl)-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
SMILESCOc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(O)cc2)c2c3cc(OC)c(O)cc3ccn21
InChIInChI=1S/C27H19NO7/c1-33-21-10-16-14(9-18(21)30)7-8-28-25(16)23(13-3-5-15(29)6-4-13)24-17-11-22(34-2)19(31)12-20(17)35-27(32)26(24)28/h3-12,29-31H,1-2H3
InChIKeyHHQABYRASKFSKG-UHFFFAOYSA-N
MW469.45 g/mol
LogP5.15
Rot. Bonds3

About 7,17-dihydroxy-12-(4-hydroxyphenyl)-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

7,17-dihydroxy-12-(4-hydroxyphenyl)-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 10412375) has the molecular formula C27H19NO7 and a molecular weight of 469.45 g/mol. Its IUPAC name is 7,17-dihydroxy-12-(4-hydroxyphenyl)-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 Name7,17-dihydroxy-12-(4-hydroxyphenyl)-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 CID10412375
Molecular FormulaC27H19NO7
Molecular Weight469.45 g/mol
Exact Mass469.12
IUPAC Name7,17-dihydroxy-12-(4-hydroxyphenyl)-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
SMILESCOc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(O)cc2)c2c3cc(OC)c(O)cc3ccn21
InChIInChI=1S/C27H19NO7/c1-33-21-10-16-14(9-18(21)30)7-8-28-25(16)23(13-3-5-15(29)6-4-13)24-17-11-22(34-2)19(31)12-20(17)35-27(32)26(24)28/h3-12,29-31H,1-2H3
InChIKeyHHQABYRASKFSKG-UHFFFAOYSA-N
XLogP5.15
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.45
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7,17-dihydroxy-12-(4-hydroxyphenyl)-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 7,17-dihydroxy-12-(4-hydroxyphenyl)-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 7,17-dihydroxy-12-(4-hydroxyphenyl)-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 10412375) is 7,17-dihydroxy-12-(4-hydroxyphenyl)-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 7,17-dihydroxy-12-(4-hydroxyphenyl)-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 7,17-dihydroxy-12-(4-hydroxyphenyl)-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 COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(O)cc2)c2c3cc(OC)c(O)cc3ccn21.
What is the InChIKey of 7,17-dihydroxy-12-(4-hydroxyphenyl)-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 HHQABYRASKFSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO7/c1-33-21-10-16-14(9-18(21)30)7-8-28-25(16)23(13-3-5-15(29)6-4-13)24-17-11-22(34-2)19(31)12-20(17)35-27(32)26(24)28/h3-12,29-31H,1-2H3.
What are the key properties of 7,17-dihydroxy-12-(4-hydroxyphenyl)-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?
7,17-dihydroxy-12-(4-hydroxyphenyl)-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 469.45 g/mol, XLogP of 5.15, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dihydroxy-12-(4-hydroxyphenyl)-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 10412375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).