1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol

C94H180O12 — CID 173479471

IUPAC1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(O)OC(COC(O)CCCCCCCC=CCCCCCCCC(O)OCC(COC(O)CCCCCCCCCCCCCCCCC)OC(O)CCCCCCC/C=C\CCCCCCCC)COC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C94H180O12/c1-5-9-13-17-21-25-29-33-36-42-48-54-60-66-72-78-90(96)102-85-88(106-94(100)82-76-70-64-58-52-46-38-35-31-27-23-19-15-11-7-3)86-104-92(98)80-74-68-62-56-50-44-40-39-43-49-55-61-67-73-79-91(97)103-84-87(83-101-89(95)77-71-65-59-53-47-41-32-28-24-20-16-12-8-4)105-93(99)81-75-69-63-57-51-45-37-34-30-26-22-18-14-10-6-2/h10,14,22,26,34-35,37-40,87-100H,5-9,11-13,15-21,23-25,27-33,36,41-86H2,1-4H3/b14-10-,26-22-,37-34-,38-35-,40-39?
InChIKeySIMWWSZWKPIQGQ-AEEOGKDUSA-N
MW1502.46 g/mol
LogP27.12
Rot. Bonds90

About 1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol

1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol (PubChem CID 173479471) has the molecular formula C94H180O12 and a molecular weight of 1502.46 g/mol. Its IUPAC name is 1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol.

Molecular Properties

Compound Name1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol
PubChem CID173479471
Molecular FormulaC94H180O12
Molecular Weight1502.46 g/mol
Exact Mass1501.35
IUPAC Name1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(O)OC(COC(O)CCCCCCCC=CCCCCCCCC(O)OCC(COC(O)CCCCCCCCCCCCCCCCC)OC(O)CCCCCCC/C=C\CCCCCCCC)COC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C94H180O12/c1-5-9-13-17-21-25-29-33-36-42-48-54-60-66-72-78-90(96)102-85-88(106-94(100)82-76-70-64-58-52-46-38-35-31-27-23-19-15-11-7-3)86-104-92(98)80-74-68-62-56-50-44-40-39-43-49-55-61-67-73-79-91(97)103-84-87(83-101-89(95)77-71-65-59-53-47-41-32-28-24-20-16-12-8-4)105-93(99)81-75-69-63-57-51-45-37-34-30-26-22-18-14-10-6-2/h10,14,22,26,34-35,37-40,87-100H,5-9,11-13,15-21,23-25,27-33,36,41-86H2,1-4H3/b14-10-,26-22-,37-34-,38-35-,40-39?
InChIKeySIMWWSZWKPIQGQ-AEEOGKDUSA-N
XLogP27.12
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds90
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001502.46
LogP ≤ 527.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol with MolForge

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Related Compounds

(Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol
CID 176937111
(2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol
CID 90657120
[(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate
CID 91252754
(3Z,12Z,15Z)-tricosa-3,12,15-triene
CID 174109859
henicosa-3,6-diene
CID 72727393
hexadeca-3,6,9-triene
CID 56627141
(3Z,6Z,9Z,12Z)-henicosa-3,6,9,12-tetraene
CID 158472719
tetratriaconta-3,6,25,28-tetraen-16-yl formate
CID 91592372
1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid)
CID 173272792
(E)-10,15-dimethyltricos-3-ene
CID 173194599
2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 46831420
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol?
The IUPAC name of 1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol (CID 173479471) is 1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol.
What is the SMILES notation for 1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol?
The canonical SMILES for 1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol is CC/C=C\C/C=C\C/C=C\CCCCCCCC(O)OC(COC(O)CCCCCCCC=CCCCCCCCC(O)OCC(COC(O)CCCCCCCCCCCCCCCCC)OC(O)CCCCCCC/C=C\CCCCCCCC)COC(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol?
The InChIKey is SIMWWSZWKPIQGQ-AEEOGKDUSA-N. The full InChI is InChI=1S/C94H180O12/c1-5-9-13-17-21-25-29-33-36-42-48-54-60-66-72-78-90(96)102-85-88(106-94(100)82-76-70-64-58-52-46-38-35-31-27-23-19-15-11-7-3)86-104-92(98)80-74-68-62-56-50-44-40-39-43-49-55-61-67-73-79-91(97)103-84-87(83-101-89(95)77-71-65-59-53-47-41-32-28-24-20-16-12-8-4)105-93(99)81-75-69-63-57-51-45-37-34-30-26-22-18-14-10-6-2/h10,14,22,26,34-35,37-40,87-100H,5-9,11-13,15-21,23-25,27-33,36,41-86H2,1-4H3/b14-10-,26-22-,37-34-,38-35-,40-39?.
What are the key properties of 1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol?
1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol has a molecular weight of 1502.46 g/mol, XLogP of 27.12, 90 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol is sourced from PubChem (CID 173479471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).