13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione

C42H43NO7 — CID 91353003

IUPAC13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
SMILESC=CC12C(=O)c3c(OCc4ccccc4)ccc(C(C)C)c3CC1CC1C(C(C)C)c3onc(OCc4ccccc4)c3C(=O)C1(OC)C2=O
InChIInChI=1S/C42H43NO7/c1-7-41-28(20-30-29(24(2)3)18-19-32(34(30)37(41)44)48-22-26-14-10-8-11-15-26)21-31-33(25(4)5)36-35(38(45)42(31,47-6)40(41)46)39(43-50-36)49-23-27-16-12-9-13-17-27/h7-19,24-25,28,31,33H,1,20-23H2,2-6H3
InChIKeyYFRNUMMVMXAKKK-UHFFFAOYSA-N
MW673.81 g/mol
LogP8.09
Rot. Bonds10

About 13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione

13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione (PubChem CID 91353003) has the molecular formula C42H43NO7 and a molecular weight of 673.81 g/mol. Its IUPAC name is 13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione.

Molecular Properties

Compound Name13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
PubChem CID91353003
Molecular FormulaC42H43NO7
Molecular Weight673.81 g/mol
Exact Mass673.30
IUPAC Name13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
SMILESC=CC12C(=O)c3c(OCc4ccccc4)ccc(C(C)C)c3CC1CC1C(C(C)C)c3onc(OCc4ccccc4)c3C(=O)C1(OC)C2=O
InChIInChI=1S/C42H43NO7/c1-7-41-28(20-30-29(24(2)3)18-19-32(34(30)37(41)44)48-22-26-14-10-8-11-15-26)21-31-33(25(4)5)36-35(38(45)42(31,47-6)40(41)46)39(43-50-36)49-23-27-16-12-9-13-17-27/h7-19,24-25,28,31,33H,1,20-23H2,2-6H3
InChIKeyYFRNUMMVMXAKKK-UHFFFAOYSA-N
XLogP8.09
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione?
The IUPAC name of 13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione (CID 91353003) is 13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione.
What is the SMILES notation for 13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione?
The canonical SMILES for 13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione is C=CC12C(=O)c3c(OCc4ccccc4)ccc(C(C)C)c3CC1CC1C(C(C)C)c3onc(OCc4ccccc4)c3C(=O)C1(OC)C2=O.
What is the InChIKey of 13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione?
The InChIKey is YFRNUMMVMXAKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43NO7/c1-7-41-28(20-30-29(24(2)3)18-19-32(34(30)37(41)44)48-22-26-14-10-8-11-15-26)21-31-33(25(4)5)36-35(38(45)42(31,47-6)40(41)46)39(43-50-36)49-23-27-16-12-9-13-17-27/h7-19,24-25,28,31,33H,1,20-23H2,2-6H3.
What are the key properties of 13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione?
13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione has a molecular weight of 673.81 g/mol, XLogP of 8.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione is sourced from PubChem (CID 91353003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).