(2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol

C45H86O8 — CID 124825354

IUPAC(2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol
SMILESCC(C)=CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C45H86O8/c1-36(2)18-12-24-40(5,48)25-13-26-41(6,49)27-14-28-42(7,50)29-15-30-43(8,51)31-16-32-44(9,52)33-17-34-45(10,53)39(47)22-21-37(3)19-11-20-38(4)23-35-46/h18-19,23,39,46-53H,11-17,20-22,24-35H2,1-10H3/b37-19+,38-23+/t39-,40-,41-,42-,43-,44-,45-/m0/s1
InChIKeyMFQDKOXWQXOOAO-BESBOIIPSA-N
MW755.17 g/mol
LogP8.90
Rot. Bonds31

About (2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol

(2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol (PubChem CID 124825354) has the molecular formula C45H86O8 and a molecular weight of 755.17 g/mol. Its IUPAC name is (2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol.

Molecular Properties

Compound Name(2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol
PubChem CID124825354
Molecular FormulaC45H86O8
Molecular Weight755.17 g/mol
Exact Mass754.63
IUPAC Name(2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol
SMILESCC(C)=CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C45H86O8/c1-36(2)18-12-24-40(5,48)25-13-26-41(6,49)27-14-28-42(7,50)29-15-30-43(8,51)31-16-32-44(9,52)33-17-34-45(10,53)39(47)22-21-37(3)19-11-20-38(4)23-35-46/h18-19,23,39,46-53H,11-17,20-22,24-35H2,1-10H3/b37-19+,38-23+/t39-,40-,41-,42-,43-,44-,45-/m0/s1
InChIKeyMFQDKOXWQXOOAO-BESBOIIPSA-N
XLogP8.90
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.17
LogP ≤ 58.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-triene-3,10,11,15,19,23,27,31,35,39,43,47-dodecol
CID 85221340
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol
CID 3035757
(6E,10S,11S,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaene-10,11-diol
CID 10456150
(2Z,6Z)-3,7,11-trimethyldodeca-2,6-diene-1,10,11-triol
CID 15378080
(2E,6S,7S,10E,14E,18S,19S,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraene-1,6,7,18,19,24-hexol
CID 101223934
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
[(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate
CID 162904726
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol
CID 73017728
(1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol
CID 15813635
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
2,6,10-trimethyldodeca-2,10-dien-6-ol
CID 174144692

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol?
The IUPAC name of (2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol (CID 124825354) is (2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol.
What is the SMILES notation for (2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol?
The canonical SMILES for (2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol is CC(C)=CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CO.
What is the InChIKey of (2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol?
The InChIKey is MFQDKOXWQXOOAO-BESBOIIPSA-N. The full InChI is InChI=1S/C45H86O8/c1-36(2)18-12-24-40(5,48)25-13-26-41(6,49)27-14-28-42(7,50)29-15-30-43(8,51)31-16-32-44(9,52)33-17-34-45(10,53)39(47)22-21-37(3)19-11-20-38(4)23-35-46/h18-19,23,39,46-53H,11-17,20-22,24-35H2,1-10H3/b37-19+,38-23+/t39-,40-,41-,42-,43-,44-,45-/m0/s1.
What are the key properties of (2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol?
(2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol has a molecular weight of 755.17 g/mol, XLogP of 8.90, 31 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol is sourced from PubChem (CID 124825354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).