21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol

C42H34O5 — CID 67957417

IUPAC21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol
SMILESCOc1ccc(C2=C(c3ccc(OC)cc3)c3c4c(c5cc(OC)ccc5c3OC2)-c2ccccc2C4(O)Cc2ccccc2)cc1
InChIInChI=1S/C42H34O5/c1-44-29-17-13-27(14-18-29)35-25-47-41-32-22-21-31(46-3)23-34(32)38-33-11-7-8-12-36(33)42(43,24-26-9-5-4-6-10-26)40(38)39(41)37(35)28-15-19-30(45-2)20-16-28/h4-23,43H,24-25H2,1-3H3
InChIKeyUKMDGKFZXJQPNR-UHFFFAOYSA-N
MW618.73 g/mol
LogP8.68
Rot. Bonds7

About 21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol

21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol (PubChem CID 67957417) has the molecular formula C42H34O5 and a molecular weight of 618.73 g/mol. Its IUPAC name is 21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol.

Molecular Properties

Compound Name21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol
PubChem CID67957417
Molecular FormulaC42H34O5
Molecular Weight618.73 g/mol
Exact Mass618.24
IUPAC Name21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol
SMILESCOc1ccc(C2=C(c3ccc(OC)cc3)c3c4c(c5cc(OC)ccc5c3OC2)-c2ccccc2C4(O)Cc2ccccc2)cc1
InChIInChI=1S/C42H34O5/c1-44-29-17-13-27(14-18-29)35-25-47-41-32-22-21-31(46-3)23-34(32)38-33-11-7-8-12-36(33)42(43,24-26-9-5-4-6-10-26)40(38)39(41)37(35)28-15-19-30(45-2)20-16-28/h4-23,43H,24-25H2,1-3H3
InChIKeyUKMDGKFZXJQPNR-UHFFFAOYSA-N
XLogP8.68
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol?
The IUPAC name of 21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol (CID 67957417) is 21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol.
What is the SMILES notation for 21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol?
The canonical SMILES for 21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol is COc1ccc(C2=C(c3ccc(OC)cc3)c3c4c(c5cc(OC)ccc5c3OC2)-c2ccccc2C4(O)Cc2ccccc2)cc1.
What is the InChIKey of 21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol?
The InChIKey is UKMDGKFZXJQPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O5/c1-44-29-17-13-27(14-18-29)35-25-47-41-32-22-21-31(46-3)23-34(32)38-33-11-7-8-12-36(33)42(43,24-26-9-5-4-6-10-26)40(38)39(41)37(35)28-15-19-30(45-2)20-16-28/h4-23,43H,24-25H2,1-3H3.
What are the key properties of 21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol?
21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol has a molecular weight of 618.73 g/mol, XLogP of 8.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol is sourced from PubChem (CID 67957417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).