8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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

C35H35NO8 — CID 89126930

IUPAC8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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
SMILESCOc1cc2ccn3c(c(-c4ccc(OC(C)C)c(OC)c4)c4c5cc(OC)c(OC(C)C)cc5oc(=O)c43)c2cc1OC
InChIInChI=1S/C35H35NO8/c1-18(2)42-24-10-9-21(14-26(24)38-5)31-32-23-16-29(41-8)30(43-19(3)4)17-25(23)44-35(37)34(32)36-12-11-20-13-27(39-6)28(40-7)15-22(20)33(31)36/h9-19H,1-8H3
InChIKeyWWQPZOUQZXAPBA-UHFFFAOYSA-N
MW597.66 g/mol
LogP7.63
Rot. Bonds9

About 8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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

8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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 89126930) has the molecular formula C35H35NO8 and a molecular weight of 597.66 g/mol. Its IUPAC name is 8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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 Name8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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 CID89126930
Molecular FormulaC35H35NO8
Molecular Weight597.66 g/mol
Exact Mass597.24
IUPAC Name8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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
SMILESCOc1cc2ccn3c(c(-c4ccc(OC(C)C)c(OC)c4)c4c5cc(OC)c(OC(C)C)cc5oc(=O)c43)c2cc1OC
InChIInChI=1S/C35H35NO8/c1-18(2)42-24-10-9-21(14-26(24)38-5)31-32-23-16-29(41-8)30(43-19(3)4)17-25(23)44-35(37)34(32)36-12-11-20-13-27(39-6)28(40-7)15-22(20)33(31)36/h9-19H,1-8H3
InChIKeyWWQPZOUQZXAPBA-UHFFFAOYSA-N
XLogP7.63
TPSA90.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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 8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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 8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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 89126930) is 8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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 8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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 8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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 COc1cc2ccn3c(c(-c4ccc(OC(C)C)c(OC)c4)c4c5cc(OC)c(OC(C)C)cc5oc(=O)c43)c2cc1OC.
What is the InChIKey of 8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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 WWQPZOUQZXAPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO8/c1-18(2)42-24-10-9-21(14-26(24)38-5)31-32-23-16-29(41-8)30(43-19(3)4)17-25(23)44-35(37)34(32)36-12-11-20-13-27(39-6)28(40-7)15-22(20)33(31)36/h9-19H,1-8H3.
What are the key properties of 8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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?
8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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 597.66 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-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 89126930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).