12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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

C23H19NO6 — CID 59054153

IUPAC12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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
SMILESCCn1c2c3cc(OC)c(O)cc3ccc2c2c(=O)oc3cc(O)c(OC)cc3c21
InChIInChI=1S/C23H19NO6/c1-4-24-21-12(6-5-11-7-15(25)18(28-2)8-13(11)21)20-22(24)14-9-19(29-3)16(26)10-17(14)30-23(20)27/h5-10,25-26H,4H2,1-3H3
InChIKeyVZJCRYLXTNYFIB-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.50
Rot. Bonds3

About 12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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

12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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 59054153) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is 12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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 Name12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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 CID59054153
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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
SMILESCCn1c2c3cc(OC)c(O)cc3ccc2c2c(=O)oc3cc(O)c(OC)cc3c21
InChIInChI=1S/C23H19NO6/c1-4-24-21-12(6-5-11-7-15(25)18(28-2)8-13(11)21)20-22(24)14-9-19(29-3)16(26)10-17(14)30-23(20)27/h5-10,25-26H,4H2,1-3H3
InChIKeyVZJCRYLXTNYFIB-UHFFFAOYSA-N
XLogP4.50
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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 12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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 59054153) is 12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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 12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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 12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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 CCn1c2c3cc(OC)c(O)cc3ccc2c2c(=O)oc3cc(O)c(OC)cc3c21.
What is the InChIKey of 12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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 VZJCRYLXTNYFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6/c1-4-24-21-12(6-5-11-7-15(25)18(28-2)8-13(11)21)20-22(24)14-9-19(29-3)16(26)10-17(14)30-23(20)27/h5-10,25-26H,4H2,1-3H3.
What are the key properties of 12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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?
12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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 405.41 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-7,17-dihydroxy-8,16-dimethoxy-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 59054153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).