bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one

C145H248N2O11 — CID 158074316

IUPACbis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCCCCCC/C=C\CCCCCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)O[C@H]2CCC[C@@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)O[C@H]2CCC[C@@H]2O1.O=C(OCc1ccccc1)N1CC=CC1.O=C(OCc1ccccc1)N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/2C42H76O2.C37H68O.C12H15NO4.C12H13NO2/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42(43-40-36-35-37-41(40)44-42)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;14-10-6-13(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9;14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h2*11,13,17-20,40-41H,3-10,12,14-16,21-39H2,1-2H3;11,13,17-20H,3-10,12,14-16,21-36H2,1-2H3;1-5,10-11,14-15H,6-8H2;1-7H,8-10H2/b3*13-11-,19-17-,20-18-;;/t2*40-,41-;;10-,11-;/m00.0./s1
InChIKeyFMEKPLRGERJSIX-CQCVQGONSA-N
MW2195.58 g/mol
LogP44.31
Rot. Bonds97

About bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one

bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one (PubChem CID 158074316) has the molecular formula C145H248N2O11 and a molecular weight of 2195.58 g/mol. Its IUPAC name is bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one.

Molecular Properties

Compound Namebis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one
PubChem CID158074316
Molecular FormulaC145H248N2O11
Molecular Weight2195.58 g/mol
Exact Mass2193.89
IUPAC Namebis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCCCCCC/C=C\CCCCCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)O[C@H]2CCC[C@@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)O[C@H]2CCC[C@@H]2O1.O=C(OCc1ccccc1)N1CC=CC1.O=C(OCc1ccccc1)N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/2C42H76O2.C37H68O.C12H15NO4.C12H13NO2/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42(43-40-36-35-37-41(40)44-42)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;14-10-6-13(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9;14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h2*11,13,17-20,40-41H,3-10,12,14-16,21-39H2,1-2H3;11,13,17-20H,3-10,12,14-16,21-36H2,1-2H3;1-5,10-11,14-15H,6-8H2;1-7H,8-10H2/b3*13-11-,19-17-,20-18-;;/t2*40-,41-;;10-,11-;/m00.0./s1
InChIKeyFMEKPLRGERJSIX-CQCVQGONSA-N
XLogP44.31
TPSA153.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds97
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002195.58
LogP ≤ 544.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one with MolForge

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Related Compounds

bis((3aR,5S,6R,7aS)-5,6-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole);benzyl acetate;(1R,2S,4R,5S)-4,5-diaminocyclohexane-1,2-diol;bis(N,N-diethylethanamine);(1S,2R,4S,5R)-4,5-dimethylcyclohexane-1,2-diol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one
CID 160916563
benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate
CID 58069647
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine
CID 143992121
benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate
CID 16686443
benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate
CID 130459319
benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate
CID 10642227
2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-one
CID 76686174
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
CID 102467264
bis((3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl acetate;benzyl N-cyclopent-3-en-1-yl-N-methylcarbamate;bis(benzyl N-[(3R,4S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate);tert-butyl N-cyclopent-3-en-1-ylcarbamate;N,N-diethylethanamine;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylcyclopent-3-en-1-amine
CID 159557754
6-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine
CID 75152464

Frequently Asked Questions

What is the IUPAC name of bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one?
The IUPAC name of bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one (CID 158074316) is bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one.
What is the SMILES notation for bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one?
The canonical SMILES for bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCCCCCC/C=C\CCCCCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)O[C@H]2CCC[C@@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)O[C@H]2CCC[C@@H]2O1.O=C(OCc1ccccc1)N1CC=CC1.O=C(OCc1ccccc1)N1C[C@H](O)[C@@H](O)C1.
What is the InChIKey of bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one?
The InChIKey is FMEKPLRGERJSIX-CQCVQGONSA-N. The full InChI is InChI=1S/2C42H76O2.C37H68O.C12H15NO4.C12H13NO2/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42(43-40-36-35-37-41(40)44-42)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;14-10-6-13(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9;14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h2*11,13,17-20,40-41H,3-10,12,14-16,21-39H2,1-2H3;11,13,17-20H,3-10,12,14-16,21-36H2,1-2H3;1-5,10-11,14-15H,6-8H2;1-7H,8-10H2/b3*13-11-,19-17-,20-18-;;/t2*40-,41-;;10-,11-;/m00.0./s1.
What are the key properties of bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one?
bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one has a molecular weight of 2195.58 g/mol, XLogP of 44.31, 97 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one is sourced from PubChem (CID 158074316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).