8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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

C41H66O9 — CID 72764647

IUPAC8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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=CC=CCCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CCC=C(C)C(C)=CC(OC)OC)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C41H66O9/c1-10-11-12-13-17-34-39(5,43)20-18-31-32(46-34)19-21-40(6)36(47-31)24-33-38(50-40)29(42)25-41(7)35(48-33)22-28(4)30(49-41)16-14-15-26(2)27(3)23-37(44-8)45-9/h10-12,15,23,28-38,42-43H,1,13-14,16-22,24-25H2,2-9H3
InChIKeyHRNWVGKQBDQUKC-UHFFFAOYSA-N
MW702.97 g/mol
LogP6.90
Rot. Bonds11

About 8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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

8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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 72764647) has the molecular formula C41H66O9 and a molecular weight of 702.97 g/mol. Its IUPAC name is 8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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 Name8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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 CID72764647
Molecular FormulaC41H66O9
Molecular Weight702.97 g/mol
Exact Mass702.47
IUPAC Name8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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=CC=CCCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CCC=C(C)C(C)=CC(OC)OC)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C41H66O9/c1-10-11-12-13-17-34-39(5,43)20-18-31-32(46-34)19-21-40(6)36(47-31)24-33-38(50-40)29(42)25-41(7)35(48-33)22-28(4)30(49-41)16-14-15-26(2)27(3)23-37(44-8)45-9/h10-12,15,23,28-38,42-43H,1,13-14,16-22,24-25H2,2-9H3
InChIKeyHRNWVGKQBDQUKC-UHFFFAOYSA-N
XLogP6.90
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.97
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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 8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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 8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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 72764647) is 8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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 8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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 8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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=CC=CCCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CCC=C(C)C(C)=CC(OC)OC)C(C)CC5OC4CC3OC2CCC1(C)O.
What is the InChIKey of 8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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 HRNWVGKQBDQUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66O9/c1-10-11-12-13-17-34-39(5,43)20-18-31-32(46-34)19-21-40(6)36(47-31)24-33-38(50-40)29(42)25-41(7)35(48-33)22-28(4)30(49-41)16-14-15-26(2)27(3)23-37(44-8)45-9/h10-12,15,23,28-38,42-43H,1,13-14,16-22,24-25H2,2-9H3.
What are the key properties of 8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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?
8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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 702.97 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl)-20-hexa-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 72764647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).