20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol

C41H66O8 — CID 87982610

IUPAC20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
SMILESC=C/C=C\CCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CC/C=C(C)/C(C)=C/C(C)OC)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C41H66O8/c1-10-11-12-13-17-35-39(6,43)20-18-32-33(45-35)19-21-40(7)37(46-32)24-34-38(49-40)30(42)25-41(8)36(47-34)23-28(4)31(48-41)16-14-15-26(2)27(3)22-29(5)44-9/h10-12,15,22,28-38,42-43H,1,13-14,16-21,23-25H2,2-9H3/b12-11-,26-15+,27-22+
InChIKeyXOYBDOLYDWORDQ-NKZCGNJISA-N
MW686.97 g/mol
LogP7.31
Rot. Bonds10

About 20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol

20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol (PubChem CID 87982610) has the molecular formula C41H66O8 and a molecular weight of 686.97 g/mol. Its IUPAC name is 20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol.

Molecular Properties

Compound Name20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
PubChem CID87982610
Molecular FormulaC41H66O8
Molecular Weight686.97 g/mol
Exact Mass686.48
IUPAC Name20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
SMILESC=C/C=C\CCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CC/C=C(C)/C(C)=C/C(C)OC)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C41H66O8/c1-10-11-12-13-17-35-39(6,43)20-18-32-33(45-35)19-21-40(7)37(46-32)24-34-38(49-40)30(42)25-41(8)36(47-34)23-28(4)31(48-41)16-14-15-26(2)27(3)22-29(5)44-9/h10-12,15,22,28-38,42-43H,1,13-14,16-21,23-25H2,2-9H3/b12-11-,26-15+,27-22+
InChIKeyXOYBDOLYDWORDQ-NKZCGNJISA-N
XLogP7.31
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.97
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol?
The IUPAC name of 20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol (CID 87982610) is 20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol.
What is the SMILES notation for 20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol?
The canonical SMILES for 20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol is C=C/C=C\CCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CC/C=C(C)/C(C)=C/C(C)OC)C(C)CC5OC4CC3OC2CCC1(C)O.
What is the InChIKey of 20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol?
The InChIKey is XOYBDOLYDWORDQ-NKZCGNJISA-N. The full InChI is InChI=1S/C41H66O8/c1-10-11-12-13-17-35-39(6,43)20-18-32-33(45-35)19-21-40(7)37(46-32)24-34-38(49-40)30(42)25-41(8)36(47-34)23-28(4)31(48-41)16-14-15-26(2)27(3)22-29(5)44-9/h10-12,15,22,28-38,42-43H,1,13-14,16-21,23-25H2,2-9H3/b12-11-,26-15+,27-22+.
What are the key properties of 20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol?
20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol has a molecular weight of 686.97 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol is sourced from PubChem (CID 87982610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).