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

C196H326N6O19 — CID 159557754

IUPACbis((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
SMILESCC(=O)OCc1ccccc1.CC(C)(C)OC(=O)NC1CC=CC1.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(C)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(C)C[C@H]2O1.CCN(CC)CC.CN(C(=O)OCc1ccccc1)C1CC=CC1.CN(C(=O)OCc1ccccc1)C1C[C@@H](O)[C@@H](O)C1.CN(C(=O)OCc1ccccc1)C1C[C@@H](O)[C@@H](O)C1.CNC1CC=CC1
InChIInChI=1S/2C43H76O2.C37H66O.2C14H19NO4.C14H17NO2.C10H17NO2.C9H10O2.C6H11N.C6H15N/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(44-41-38-40(3)39-42(41)45-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;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*1-15(11-7-12(16)13(17)8-11)14(18)19-9-10-5-3-2-4-6-10;1-15(13-9-5-6-10-13)14(16)17-11-12-7-3-2-4-8-12;1-10(2,3)13-9(12)11-8-6-4-5-7-8;1-8(10)11-7-9-5-3-2-4-6-9;1-7-6-4-2-3-5-6;1-4-7(5-2)6-3/h2*12-15,18-21,40-42H,4-11,16-17,22-39H2,1-3H3;11-14,17-20H,3-10,15-16,21-36H2,1-2H3;2*2-6,11-13,16-17H,7-9H2,1H3;2-8,13H,9-11H2,1H3;4-5,8H,6-7H2,1-3H3,(H,11,12);2-6H,7H2,1H3;2-3,6-7H,4-5H2,1H3;4-6H2,1-3H3/b2*14-12-,15-13-,20-18-,21-19-;13-11-,14-12-,19-17-,20-18-;;;;;;;/t2*40?,41-,42+;;2*11?,12-,13+;;;;;
InChIKeyMGFCSEUKBRZMNJ-SBBXSYSVSA-N
MW3070.79 g/mol
LogP53.07
Rot. Bonds106

About 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

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 (PubChem CID 159557754) has the molecular formula C196H326N6O19 and a molecular weight of 3070.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis((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
PubChem CID159557754
Molecular FormulaC196H326N6O19
Molecular Weight3070.79 g/mol
Exact Mass3068.47
IUPAC Namebis((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
SMILESCC(=O)OCc1ccccc1.CC(C)(C)OC(=O)NC1CC=CC1.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(C)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(C)C[C@H]2O1.CCN(CC)CC.CN(C(=O)OCc1ccccc1)C1CC=CC1.CN(C(=O)OCc1ccccc1)C1C[C@@H](O)[C@@H](O)C1.CN(C(=O)OCc1ccccc1)C1C[C@@H](O)[C@@H](O)C1.CNC1CC=CC1
InChIInChI=1S/2C43H76O2.C37H66O.2C14H19NO4.C14H17NO2.C10H17NO2.C9H10O2.C6H11N.C6H15N/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(44-41-38-40(3)39-42(41)45-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;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*1-15(11-7-12(16)13(17)8-11)14(18)19-9-10-5-3-2-4-6-10;1-15(13-9-5-6-10-13)14(16)17-11-12-7-3-2-4-8-12;1-10(2,3)13-9(12)11-8-6-4-5-7-8;1-8(10)11-7-9-5-3-2-4-6-9;1-7-6-4-2-3-5-6;1-4-7(5-2)6-3/h2*12-15,18-21,40-42H,4-11,16-17,22-39H2,1-3H3;11-14,17-20H,3-10,15-16,21-36H2,1-2H3;2*2-6,11-13,16-17H,7-9H2,1H3;2-8,13H,9-11H2,1H3;4-5,8H,6-7H2,1-3H3,(H,11,12);2-6H,7H2,1H3;2-3,6-7H,4-5H2,1H3;4-6H2,1-3H3/b2*14-12-,15-13-,20-18-,21-19-;13-11-,14-12-,19-17-,20-18-;;;;;;;/t2*40?,41-,42+;;2*11?,12-,13+;;;;;
InChIKeyMGFCSEUKBRZMNJ-SBBXSYSVSA-N
XLogP53.07
TPSA303.43 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds106
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003070.79
LogP ≤ 553.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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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
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
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
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
benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate
CID 58069647
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
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 N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
(3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 129287499
N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 123718462
tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate
CID 54753589

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OCc1ccccc1.CC(C)(C)OC(=O)NC1CC=CC1.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(C)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(C)C[C@H]2O1.CCN(CC)CC.CN(C(=O)OCc1ccccc1)C1CC=CC1.CN(C(=O)OCc1ccccc1)C1C[C@@H](O)[C@@H](O)C1.CN(C(=O)OCc1ccccc1)C1C[C@@H](O)[C@@H](O)C1.CNC1CC=CC1.
What is the InChIKey of 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?
The InChIKey is MGFCSEUKBRZMNJ-SBBXSYSVSA-N. The full InChI is InChI=1S/2C43H76O2.C37H66O.2C14H19NO4.C14H17NO2.C10H17NO2.C9H10O2.C6H11N.C6H15N/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(44-41-38-40(3)39-42(41)45-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;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*1-15(11-7-12(16)13(17)8-11)14(18)19-9-10-5-3-2-4-6-10;1-15(13-9-5-6-10-13)14(16)17-11-12-7-3-2-4-8-12;1-10(2,3)13-9(12)11-8-6-4-5-7-8;1-8(10)11-7-9-5-3-2-4-6-9;1-7-6-4-2-3-5-6;1-4-7(5-2)6-3/h2*12-15,18-21,40-42H,4-11,16-17,22-39H2,1-3H3;11-14,17-20H,3-10,15-16,21-36H2,1-2H3;2*2-6,11-13,16-17H,7-9H2,1H3;2-8,13H,9-11H2,1H3;4-5,8H,6-7H2,1-3H3,(H,11,12);2-6H,7H2,1H3;2-3,6-7H,4-5H2,1H3;4-6H2,1-3H3/b2*14-12-,15-13-,20-18-,21-19-;13-11-,14-12-,19-17-,20-18-;;;;;;;/t2*40?,41-,42+;;2*11?,12-,13+;;;;;.
What are the key properties of 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?
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 has a molecular weight of 3070.79 g/mol, XLogP of 53.07, 106 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159557754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).