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

C171H306N4O13 — CID 160916563

IUPACbis((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
SMILESCC(=O)OCc1ccccc1.CC(=O)OCc1ccccc1.CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2C[C@@H](C)[C@@H](C)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2C[C@@H](C)[C@@H](C)C[C@H]2O1.CCN(CC)CC.CCN(CC)CC.C[C@@H]1C[C@H](O)[C@H](O)C[C@@H]1C.N[C@@H]1C[C@H](O)[C@H](O)C[C@@H]1N
InChIInChI=1S/2C45H80O2.C37H66O.2C9H10O2.C8H16O2.C6H14N2O2.2C6H15N/c2*1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(46-43-39-41(3)42(4)40-44(43)47-45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;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;2*1-8(10)11-7-9-5-3-2-4-6-9;1-5-3-7(9)8(10)4-6(5)2;7-3-1-5(9)6(10)2-4(3)8;2*1-4-7(5-2)6-3/h2*13-16,19-22,41-44H,5-12,17-18,23-40H2,1-4H3;11-14,17-20H,3-10,15-16,21-36H2,1-2H3;2*2-6H,7H2,1H3;5-10H,3-4H2,1-2H3;3-6,9-10H,1-2,7-8H2;2*4-6H2,1-3H3/b2*15-13-,16-14-,21-19-,22-20-;13-11-,14-12-,19-17-,20-18-;;;;;;/t2*41-,42+,43+,44-;;;;5-,6+,7+,8-;3-,4+,5+,6-;;
InChIKeySRMBKPSWXPUNCQ-GBIXXYNKSA-N
MW2626.34 g/mol
LogP47.97
Rot. Bonds100

About 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

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 (PubChem CID 160916563) has the molecular formula C171H306N4O13 and a molecular weight of 2626.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis((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
PubChem CID160916563
Molecular FormulaC171H306N4O13
Molecular Weight2626.34 g/mol
Exact Mass2624.34
IUPAC Namebis((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
SMILESCC(=O)OCc1ccccc1.CC(=O)OCc1ccccc1.CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2C[C@@H](C)[C@@H](C)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2C[C@@H](C)[C@@H](C)C[C@H]2O1.CCN(CC)CC.CCN(CC)CC.C[C@@H]1C[C@H](O)[C@H](O)C[C@@H]1C.N[C@@H]1C[C@H](O)[C@H](O)C[C@@H]1N
InChIInChI=1S/2C45H80O2.C37H66O.2C9H10O2.C8H16O2.C6H14N2O2.2C6H15N/c2*1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(46-43-39-41(3)42(4)40-44(43)47-45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;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;2*1-8(10)11-7-9-5-3-2-4-6-9;1-5-3-7(9)8(10)4-6(5)2;7-3-1-5(9)6(10)2-4(3)8;2*1-4-7(5-2)6-3/h2*13-16,19-22,41-44H,5-12,17-18,23-40H2,1-4H3;11-14,17-20H,3-10,15-16,21-36H2,1-2H3;2*2-6H,7H2,1H3;5-10H,3-4H2,1-2H3;3-6,9-10H,1-2,7-8H2;2*4-6H2,1-3H3/b2*15-13-,16-14-,21-19-,22-20-;13-11-,14-12-,19-17-,20-18-;;;;;;/t2*41-,42+,43+,44-;;;;5-,6+,7+,8-;3-,4+,5+,6-;;
InChIKeySRMBKPSWXPUNCQ-GBIXXYNKSA-N
XLogP47.97
TPSA246.03 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds100
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002626.34
LogP ≤ 547.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
tetrakis((3aR,6aS)-5-ethyl-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-ylmethyl)-N-methylcarbamate;bis(benzyl N-[[(3S,4R)-3,4-dihydroxycyclopentyl]methyl]-N-methylcarbamate);cyclopent-3-en-1-ylmethanol;1-cyclopent-3-en-1-yl-N-methylmethanamine;cyclopent-3-en-1-ylmethyl methanesulfonate;N,N-diethylethanamine;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;methanamine;methane
CID 159963581
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
(3aS,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
CID 58069535
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
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
2-[(9Z,12Z)-icosa-9,12-dienyl]-5-methyl-2-[(5Z,8Z,11Z)-octadeca-5,8,11-trienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069669
(3aS,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069863
benzyl acetate;dodecane
CID 138609592
N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 75152529
(3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 175819685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OCc1ccccc1.CC(=O)OCc1ccccc1.CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2C[C@@H](C)[C@@H](C)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2C[C@@H](C)[C@@H](C)C[C@H]2O1.CCN(CC)CC.CCN(CC)CC.C[C@@H]1C[C@H](O)[C@H](O)C[C@@H]1C.N[C@@H]1C[C@H](O)[C@H](O)C[C@@H]1N.
What is the InChIKey of 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?
The InChIKey is SRMBKPSWXPUNCQ-GBIXXYNKSA-N. The full InChI is InChI=1S/2C45H80O2.C37H66O.2C9H10O2.C8H16O2.C6H14N2O2.2C6H15N/c2*1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(46-43-39-41(3)42(4)40-44(43)47-45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;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;2*1-8(10)11-7-9-5-3-2-4-6-9;1-5-3-7(9)8(10)4-6(5)2;7-3-1-5(9)6(10)2-4(3)8;2*1-4-7(5-2)6-3/h2*13-16,19-22,41-44H,5-12,17-18,23-40H2,1-4H3;11-14,17-20H,3-10,15-16,21-36H2,1-2H3;2*2-6H,7H2,1H3;5-10H,3-4H2,1-2H3;3-6,9-10H,1-2,7-8H2;2*4-6H2,1-3H3/b2*15-13-,16-14-,21-19-,22-20-;13-11-,14-12-,19-17-,20-18-;;;;;;/t2*41-,42+,43+,44-;;;;5-,6+,7+,8-;3-,4+,5+,6-;;.
What are the key properties of 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?
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 has a molecular weight of 2626.34 g/mol, XLogP of 47.97, 100 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160916563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).