(3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione

C86H156N2O8 — CID 129274978

IUPAC(3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)[C@](O)(CCCCCCCC/C=C\C/C=C\CCCCC)[C@](O)(C(=O)CN(C)C)[C@@](O)(C(=O)CN(C)C)[C@@](O)(CCCCCCCC/C=C\C/C=C\CCCCC)C(O)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C86H156N2O8/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-79(89)83(93,75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)85(95,81(91)77-87(5)6)86(96,82(92)78-88(7)8)84(94,76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4)80(90)74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2/h25-32,37-44,79-80,89-90,93-96H,9-24,33-36,45-78H2,1-8H3/b29-25-,30-26-,31-27-,32-28-,41-37-,42-38-,43-39-,44-40-/t79?,80?,83-,84-,85-,86-/m1/s1
InChIKeyIQZMZXBTHSWRRD-FDXFZMKWSA-N
MW1346.20 g/mol
LogP21.71
Rot. Bonds71

About (3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione

(3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione (PubChem CID 129274978) has the molecular formula C86H156N2O8 and a molecular weight of 1346.20 g/mol. Its IUPAC name is (3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione.

Molecular Properties

Compound Name(3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione
PubChem CID129274978
Molecular FormulaC86H156N2O8
Molecular Weight1346.20 g/mol
Exact Mass1345.19
IUPAC Name(3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)[C@](O)(CCCCCCCC/C=C\C/C=C\CCCCC)[C@](O)(C(=O)CN(C)C)[C@@](O)(C(=O)CN(C)C)[C@@](O)(CCCCCCCC/C=C\C/C=C\CCCCC)C(O)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C86H156N2O8/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-79(89)83(93,75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)85(95,81(91)77-87(5)6)86(96,82(92)78-88(7)8)84(94,76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4)80(90)74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2/h25-32,37-44,79-80,89-90,93-96H,9-24,33-36,45-78H2,1-8H3/b29-25-,30-26-,31-27-,32-28-,41-37-,42-38-,43-39-,44-40-/t79?,80?,83-,84-,85-,86-/m1/s1
InChIKeyIQZMZXBTHSWRRD-FDXFZMKWSA-N
XLogP21.71
TPSA162.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds71
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.20
LogP ≤ 521.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione 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

19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227
(12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol
CID 140658654
(6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione
CID 140810753
[(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 88549177
[(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate
CID 146639437
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate
CID 86583452
(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
CID 174655833
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine
CID 175125330
1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one
CID 76830331

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione?
The IUPAC name of (3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione (CID 129274978) is (3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione.
What is the SMILES notation for (3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione?
The canonical SMILES for (3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione is CCCCC/C=C\C/C=C\CCCCCCCCC(O)[C@](O)(CCCCCCCC/C=C\C/C=C\CCCCC)[C@](O)(C(=O)CN(C)C)[C@@](O)(C(=O)CN(C)C)[C@@](O)(CCCCCCCC/C=C\C/C=C\CCCCC)C(O)CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione?
The InChIKey is IQZMZXBTHSWRRD-FDXFZMKWSA-N. The full InChI is InChI=1S/C86H156N2O8/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-79(89)83(93,75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)85(95,81(91)77-87(5)6)86(96,82(92)78-88(7)8)84(94,76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4)80(90)74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2/h25-32,37-44,79-80,89-90,93-96H,9-24,33-36,45-78H2,1-8H3/b29-25-,30-26-,31-27-,32-28-,41-37-,42-38-,43-39-,44-40-/t79?,80?,83-,84-,85-,86-/m1/s1.
What are the key properties of (3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione?
(3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione has a molecular weight of 1346.20 g/mol, XLogP of 21.71, 71 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-bis[(6Z,9Z,19R,29Z,32Z)-19,20-dihydroxyoctatriaconta-6,9,29,32-tetraen-19-yl]-1,6-bis(dimethylamino)-3,4-dihydroxyhexane-2,5-dione is sourced from PubChem (CID 129274978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).