7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one

C24H19NO6 — CID 59054087

IUPAC7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one
SMILESC=CCn1c2c3cc(OC)c(O)cc3ccc2c2c(=O)oc3cc(O)c(OC)cc3c21
InChIInChI=1S/C24H19NO6/c1-4-7-25-22-13(6-5-12-8-16(26)19(29-2)9-14(12)22)21-23(25)15-10-20(30-3)17(27)11-18(15)31-24(21)28/h4-6,8-11,26-27H,1,7H2,2-3H3
InChIKeyIQMBILRPPOKBNZ-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.67
Rot. Bonds4

About 7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one

7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one (PubChem CID 59054087) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is 7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one.

Molecular Properties

Compound Name7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one
PubChem CID59054087
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one
SMILESC=CCn1c2c3cc(OC)c(O)cc3ccc2c2c(=O)oc3cc(O)c(OC)cc3c21
InChIInChI=1S/C24H19NO6/c1-4-7-25-22-13(6-5-12-8-16(26)19(29-2)9-14(12)22)21-23(25)15-10-20(30-3)17(27)11-18(15)31-24(21)28/h4-6,8-11,26-27H,1,7H2,2-3H3
InChIKeyIQMBILRPPOKBNZ-UHFFFAOYSA-N
XLogP4.67
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one?
The IUPAC name of 7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one (CID 59054087) is 7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one.
What is the SMILES notation for 7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one?
The canonical SMILES for 7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one is C=CCn1c2c3cc(OC)c(O)cc3ccc2c2c(=O)oc3cc(O)c(OC)cc3c21.
What is the InChIKey of 7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one?
The InChIKey is IQMBILRPPOKBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6/c1-4-7-25-22-13(6-5-12-8-16(26)19(29-2)9-14(12)22)21-23(25)15-10-20(30-3)17(27)11-18(15)31-24(21)28/h4-6,8-11,26-27H,1,7H2,2-3H3.
What are the key properties of 7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one?
7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one has a molecular weight of 417.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one is sourced from PubChem (CID 59054087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).