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

C295H508N6O25S — CID 159963581

IUPACtetrakis((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
SMILESC.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]2CC(CC)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(CC)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(CC)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(CC)C[C@H]2O1.CCN(CC)CC.CN.CN(CC1CC=CC1)C(=O)OCc1ccccc1.CN(CC1C[C@@H](O)[C@@H](O)C1)C(=O)OCc1ccccc1.CN(CC1C[C@@H](O)[C@@H](O)C1)C(=O)OCc1ccccc1.CNCC1CC=CC1.CS(=O)(=O)OCC1CC=CC1.OCC1CC=CC1
InChIInChI=1S/4C44H78O2.C37H66O.2C15H21NO4.C15H19NO2.C9H10O2.C7H13N.C7H12O3S.C6H15N.C6H10O.CH5N.CH4/c4*1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(45-42-39-41(6-3)40-43(42)46-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;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*1-16(9-12-7-13(17)14(18)8-12)15(19)20-10-11-5-3-2-4-6-11;1-16(11-13-7-5-6-8-13)15(17)18-12-14-9-3-2-4-10-14;1-8(10)11-7-9-5-3-2-4-6-9;1-8-6-7-4-2-3-5-7;1-11(8,9)10-6-7-4-2-3-5-7;1-4-7(5-2)6-3;7-5-6-3-1-2-4-6;1-2;/h4*13-16,19-22,41-43H,4-12,17-18,23-40H2,1-3H3;11-14,17-20H,3-10,15-16,21-36H2,1-2H3;2*2-6,12-14,17-18H,7-10H2,1H3;2-6,9-10,13H,7-8,11-12H2,1H3;2-6H,7H2,1H3;2-3,7-8H,4-6H2,1H3;2-3,7H,4-6H2,1H3;4-6H2,1-3H3;1-2,6-7H,3-5H2;2H2,1H3;1H4/b4*15-13-,16-14-,21-19-,22-20-;13-11-,14-12-,19-17-,20-18-;;;;;;;;;;/t4*41?,42-,43+;;2*12?,13-,14+;;;;;;;;
InChIKeyODQGUOAKROMMIO-QSNMIGSISA-N
MW4571.39 g/mol
LogP84.09
Rot. Bonds177

About 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

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 (PubChem CID 159963581) has the molecular formula C295H508N6O25S and a molecular weight of 4571.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrakis((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
PubChem CID159963581
Molecular FormulaC295H508N6O25S
Molecular Weight4571.39 g/mol
Exact Mass4567.84
IUPAC Nametetrakis((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
SMILESC.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]2CC(CC)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(CC)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(CC)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(CC)C[C@H]2O1.CCN(CC)CC.CN.CN(CC1CC=CC1)C(=O)OCc1ccccc1.CN(CC1C[C@@H](O)[C@@H](O)C1)C(=O)OCc1ccccc1.CN(CC1C[C@@H](O)[C@@H](O)C1)C(=O)OCc1ccccc1.CNCC1CC=CC1.CS(=O)(=O)OCC1CC=CC1.OCC1CC=CC1
InChIInChI=1S/4C44H78O2.C37H66O.2C15H21NO4.C15H19NO2.C9H10O2.C7H13N.C7H12O3S.C6H15N.C6H10O.CH5N.CH4/c4*1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(45-42-39-41(6-3)40-43(42)46-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;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*1-16(9-12-7-13(17)14(18)8-12)15(19)20-10-11-5-3-2-4-6-11;1-16(11-13-7-5-6-8-13)15(17)18-12-14-9-3-2-4-10-14;1-8(10)11-7-9-5-3-2-4-6-9;1-8-6-7-4-2-3-5-7;1-11(8,9)10-6-7-4-2-3-5-7;1-4-7(5-2)6-3;7-5-6-3-1-2-4-6;1-2;/h4*13-16,19-22,41-43H,4-12,17-18,23-40H2,1-3H3;11-14,17-20H,3-10,15-16,21-36H2,1-2H3;2*2-6,12-14,17-18H,7-10H2,1H3;2-6,9-10,13H,7-8,11-12H2,1H3;2-6H,7H2,1H3;2-3,7-8H,4-6H2,1H3;2-3,7H,4-6H2,1H3;4-6H2,1-3H3;1-2,6-7H,3-5H2;2H2,1H3;1H4/b4*15-13-,16-14-,21-19-,22-20-;13-11-,14-12-,19-17-,20-18-;;;;;;;;;;/t4*41?,42-,43+;;2*12?,13-,14+;;;;;;;;
InChIKeyODQGUOAKROMMIO-QSNMIGSISA-N
XLogP84.09
TPSA391.64 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds177
Heavy Atoms327
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004571.39
LogP ≤ 584.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.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]2CC(CC)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(CC)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(CC)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(CC)C[C@H]2O1.CCN(CC)CC.CN.CN(CC1CC=CC1)C(=O)OCc1ccccc1.CN(CC1C[C@@H](O)[C@@H](O)C1)C(=O)OCc1ccccc1.CN(CC1C[C@@H](O)[C@@H](O)C1)C(=O)OCc1ccccc1.CNCC1CC=CC1.CS(=O)(=O)OCC1CC=CC1.OCC1CC=CC1.
What is the InChIKey of 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?
The InChIKey is ODQGUOAKROMMIO-QSNMIGSISA-N. The full InChI is InChI=1S/4C44H78O2.C37H66O.2C15H21NO4.C15H19NO2.C9H10O2.C7H13N.C7H12O3S.C6H15N.C6H10O.CH5N.CH4/c4*1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(45-42-39-41(6-3)40-43(42)46-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;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*1-16(9-12-7-13(17)14(18)8-12)15(19)20-10-11-5-3-2-4-6-11;1-16(11-13-7-5-6-8-13)15(17)18-12-14-9-3-2-4-10-14;1-8(10)11-7-9-5-3-2-4-6-9;1-8-6-7-4-2-3-5-7;1-11(8,9)10-6-7-4-2-3-5-7;1-4-7(5-2)6-3;7-5-6-3-1-2-4-6;1-2;/h4*13-16,19-22,41-43H,4-12,17-18,23-40H2,1-3H3;11-14,17-20H,3-10,15-16,21-36H2,1-2H3;2*2-6,12-14,17-18H,7-10H2,1H3;2-6,9-10,13H,7-8,11-12H2,1H3;2-6H,7H2,1H3;2-3,7-8H,4-6H2,1H3;2-3,7H,4-6H2,1H3;4-6H2,1-3H3;1-2,6-7H,3-5H2;2H2,1H3;1H4/b4*15-13-,16-14-,21-19-,22-20-;13-11-,14-12-,19-17-,20-18-;;;;;;;;;;/t4*41?,42-,43+;;2*12?,13-,14+;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 4571.39 g/mol, XLogP of 84.09, 177 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159963581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).