(2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal

C38H58O8 — CID 102215732

IUPAC(2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal
SMILESC=C/C=C/CCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CC/C=C(C)/C(C)=C/C=O)CCC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C38H58O8/c1-7-8-9-10-14-32-36(4,41)20-17-29-30(42-32)18-21-37(5)34(43-29)23-31-35(46-37)28(40)24-38(6)33(44-31)16-15-27(45-38)13-11-12-25(2)26(3)19-22-39/h7-9,12,19,22,27-35,40-41H,1,10-11,13-18,20-21,23-24H2,2-6H3/b9-8+,25-12+,26-19+
InChIKeyXCHRPPYDBZCUGV-ATQGULNZSA-N
MW642.87 g/mol
LogP6.23
Rot. Bonds9

About (2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal

(2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal (PubChem CID 102215732) has the molecular formula C38H58O8 and a molecular weight of 642.87 g/mol. Its IUPAC name is (2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal
PubChem CID102215732
Molecular FormulaC38H58O8
Molecular Weight642.87 g/mol
Exact Mass642.41
IUPAC Name(2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal
SMILESC=C/C=C/CCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CC/C=C(C)/C(C)=C/C=O)CCC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C38H58O8/c1-7-8-9-10-14-32-36(4,41)20-17-29-30(42-32)18-21-37(5)34(43-29)23-31-35(46-37)28(40)24-38(6)33(44-31)16-15-27(45-38)13-11-12-25(2)26(3)19-22-39/h7-9,12,19,22,27-35,40-41H,1,10-11,13-18,20-21,23-24H2,2-6H3/b9-8+,25-12+,26-19+
InChIKeyXCHRPPYDBZCUGV-ATQGULNZSA-N
XLogP6.23
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.87
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal?
The IUPAC name of (2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal (CID 102215732) is (2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal.
What is the SMILES notation for (2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal?
The canonical SMILES for (2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal is C=C/C=C/CCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CC/C=C(C)/C(C)=C/C=O)CCC5OC4CC3OC2CCC1(C)O.
What is the InChIKey of (2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal?
The InChIKey is XCHRPPYDBZCUGV-ATQGULNZSA-N. The full InChI is InChI=1S/C38H58O8/c1-7-8-9-10-14-32-36(4,41)20-17-29-30(42-32)18-21-37(5)34(43-29)23-31-35(46-37)28(40)24-38(6)33(44-31)16-15-27(45-38)13-11-12-25(2)26(3)19-22-39/h7-9,12,19,22,27-35,40-41H,1,10-11,13-18,20-21,23-24H2,2-6H3/b9-8+,25-12+,26-19+.
What are the key properties of (2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal?
(2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal has a molecular weight of 642.87 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal is sourced from PubChem (CID 102215732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).