[3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate

C60H103NO10 — CID 166495356

IUPAC[3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate
SMILESCC/C=C\CC1C(CC(=O)OCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCC(COC(=O)CCCCC)COC(=O)CCCCC)CCC1OC(=O)C1(C)CCN(C)C1
InChIInChI=1S/C60H103NO10/c1-7-11-15-16-17-18-19-20-21-22-23-24-25-26-27-31-35-52(70-57(64)39-33-32-34-50(47-68-55(62)37-29-13-9-3)48-69-56(63)38-30-14-10-4)42-45-67-58(65)46-51-40-41-54(53(51)36-28-12-8-2)71-59(66)60(5)43-44-61(6)49-60/h12,17-18,20-21,28,50-54H,7-11,13-16,19,22-27,29-49H2,1-6H3/b18-17-,21-20-,28-12-
InChIKeyYQFUEJSDEAKKRE-DVIQQRPFSA-N
MW998.48 g/mol
LogP14.48
Rot. Bonds43

About [3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate

[3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate (PubChem CID 166495356) has the molecular formula C60H103NO10 and a molecular weight of 998.48 g/mol. Its IUPAC name is [3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate
PubChem CID166495356
Molecular FormulaC60H103NO10
Molecular Weight998.48 g/mol
Exact Mass997.76
IUPAC Name[3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate
SMILESCC/C=C\CC1C(CC(=O)OCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCC(COC(=O)CCCCC)COC(=O)CCCCC)CCC1OC(=O)C1(C)CCN(C)C1
InChIInChI=1S/C60H103NO10/c1-7-11-15-16-17-18-19-20-21-22-23-24-25-26-27-31-35-52(70-57(64)39-33-32-34-50(47-68-55(62)37-29-13-9-3)48-69-56(63)38-30-14-10-4)42-45-67-58(65)46-51-40-41-54(53(51)36-28-12-8-2)71-59(66)60(5)43-44-61(6)49-60/h12,17-18,20-21,28,50-54H,7-11,13-16,19,22-27,29-49H2,1-6H3/b18-17-,21-20-,28-12-
InChIKeyYQFUEJSDEAKKRE-DVIQQRPFSA-N
XLogP14.48
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds43
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.48
LogP ≤ 514.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[(11Z,14Z)-2-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyicosa-11,14-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,4-dimethylpiperidine-4-carboxylate
CID 166495584
[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate
CID 166495409
[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidin-1-ide-3-carboxylate;molybdenum
CID 155743259
[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
CID 166495500
[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpiperidine-3-carboxylate
CID 166495392
1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate
CID 166495383
[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidine-3-carboxylate
CID 167214201
[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate
CID 166495533
2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 166495658
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate
CID 165289191
[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate
CID 165248340
[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate
CID 165276679

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of [3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate (CID 166495356) is [3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for [3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for [3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate is CC/C=C\CC1C(CC(=O)OCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCC(COC(=O)CCCCC)COC(=O)CCCCC)CCC1OC(=O)C1(C)CCN(C)C1.
What is the InChIKey of [3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate?
The InChIKey is YQFUEJSDEAKKRE-DVIQQRPFSA-N. The full InChI is InChI=1S/C60H103NO10/c1-7-11-15-16-17-18-19-20-21-22-23-24-25-26-27-31-35-52(70-57(64)39-33-32-34-50(47-68-55(62)37-29-13-9-3)48-69-56(63)38-30-14-10-4)42-45-67-58(65)46-51-40-41-54(53(51)36-28-12-8-2)71-59(66)60(5)43-44-61(6)49-60/h12,17-18,20-21,28,50-54H,7-11,13-16,19,22-27,29-49H2,1-6H3/b18-17-,21-20-,28-12-.
What are the key properties of [3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate?
[3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate has a molecular weight of 998.48 g/mol, XLogP of 14.48, 43 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 166495356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).