5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate

C54H96N2O10 — CID 153296907

IUPAC5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)CCCCCCC(=O)CCCCCCC/C=C\CC(CCCCCC)OC(=O)CCCC(=O)OCN)OC(=O)CCCC(=O)OCN
InChIInChI=1S/C54H96N2O10/c1-3-5-7-27-37-49(65-53(61)43-31-41-51(59)63-45-55)39-29-19-15-11-9-13-17-23-33-47(57)35-25-21-22-26-36-48(58)34-24-18-14-10-12-16-20-30-40-50(38-28-8-6-4-2)66-54(62)44-32-42-52(60)64-46-56/h19-20,29-30,49-50H,3-18,21-28,31-46,55-56H2,1-2H3/b29-19-,30-20-
InChIKeyGDPWZPZTDBMNOE-NAZWXXJZSA-N
MW933.37 g/mol
LogP12.84
Rot. Bonds49

About 5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate

5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate (PubChem CID 153296907) has the molecular formula C54H96N2O10 and a molecular weight of 933.37 g/mol. Its IUPAC name is 5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate.

Molecular Properties

Compound Name5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate
PubChem CID153296907
Molecular FormulaC54H96N2O10
Molecular Weight933.37 g/mol
Exact Mass932.71
IUPAC Name5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)CCCCCCC(=O)CCCCCCC/C=C\CC(CCCCCC)OC(=O)CCCC(=O)OCN)OC(=O)CCCC(=O)OCN
InChIInChI=1S/C54H96N2O10/c1-3-5-7-27-37-49(65-53(61)43-31-41-51(59)63-45-55)39-29-19-15-11-9-13-17-23-33-47(57)35-25-21-22-26-36-48(58)34-24-18-14-10-12-16-20-30-40-50(38-28-8-6-4-2)66-54(62)44-32-42-52(60)64-46-56/h19-20,29-30,49-50H,3-18,21-28,31-46,55-56H2,1-2H3/b29-19-,30-20-
InChIKeyGDPWZPZTDBMNOE-NAZWXXJZSA-N
XLogP12.84
TPSA191.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds49
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.37
LogP ≤ 512.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate with MolForge

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Related Compounds

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(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
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methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
icosan-9-yl (Z)-docos-13-enoate
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4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid
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ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
butyl (E)-12-acetyloxyheptadec-9-enoate
CID 11625141
icosan-9-yl 12-hydroxyoctadec-9-enoate
CID 71340306
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261

Frequently Asked Questions

What is the IUPAC name of 5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate?
The IUPAC name of 5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate (CID 153296907) is 5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate.
What is the SMILES notation for 5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate?
The canonical SMILES for 5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate is CCCCCCC(C/C=C\CCCCCCCC(=O)CCCCCCC(=O)CCCCCCC/C=C\CC(CCCCCC)OC(=O)CCCC(=O)OCN)OC(=O)CCCC(=O)OCN.
What is the InChIKey of 5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate?
The InChIKey is GDPWZPZTDBMNOE-NAZWXXJZSA-N. The full InChI is InChI=1S/C54H96N2O10/c1-3-5-7-27-37-49(65-53(61)43-31-41-51(59)63-45-55)39-29-19-15-11-9-13-17-23-33-47(57)35-25-21-22-26-36-48(58)34-24-18-14-10-12-16-20-30-40-50(38-28-8-6-4-2)66-54(62)44-32-42-52(60)64-46-56/h19-20,29-30,49-50H,3-18,21-28,31-46,55-56H2,1-2H3/b29-19-,30-20-.
What are the key properties of 5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate?
5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate has a molecular weight of 933.37 g/mol, XLogP of 12.84, 49 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate is sourced from PubChem (CID 153296907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).