ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one

C68H113NO2 — CID 176977148

IUPACethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one
SMILESC=CCC(CC(=O)C(C)/C=C(\C)CC(CC)C(=C)CC(C)/C=C/C=C/C=C(\C)C(CC)CC1CCCC(C(=C)C(=C=O)N2CCCC[C@H]2C)C1)C(C)CC1CCC(CC(=C)CCC(=C)C)CC1.CC.CC
InChIInChI=1S/C64H101NO2.2C2H6/c1-15-24-61(52(11)41-57-34-32-56(33-35-57)39-48(7)31-30-46(4)5)44-64(67)53(12)38-49(8)40-59(16-2)51(10)37-47(6)25-19-18-20-26-50(9)60(17-3)42-58-28-23-29-62(43-58)55(14)63(45-66)65-36-22-21-27-54(65)13;2*1-2/h15,18-20,25-26,38,47,52-54,56-62H,1,4,7,10,14,16-17,21-24,27-37,39-44H2,2-3,5-6,8-9,11-13H3;2*1-2H3/b20-18+,25-19+,49-38+,50-26+;;/t47?,52?,53?,54-,56?,57?,58?,59?,60?,61?,62?;;/m1../s1
InChIKeyWTIKFDIXLGSHTF-ZVLFAIHCSA-N
MW976.66 g/mol
LogP20.33
Rot. Bonds30

About ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one

ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one (PubChem CID 176977148) has the molecular formula C68H113NO2 and a molecular weight of 976.66 g/mol. Its IUPAC name is ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one.

Molecular Properties

Compound Nameethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one
PubChem CID176977148
Molecular FormulaC68H113NO2
Molecular Weight976.66 g/mol
Exact Mass975.88
IUPAC Nameethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one
SMILESC=CCC(CC(=O)C(C)/C=C(\C)CC(CC)C(=C)CC(C)/C=C/C=C/C=C(\C)C(CC)CC1CCCC(C(=C)C(=C=O)N2CCCC[C@H]2C)C1)C(C)CC1CCC(CC(=C)CCC(=C)C)CC1.CC.CC
InChIInChI=1S/C64H101NO2.2C2H6/c1-15-24-61(52(11)41-57-34-32-56(33-35-57)39-48(7)31-30-46(4)5)44-64(67)53(12)38-49(8)40-59(16-2)51(10)37-47(6)25-19-18-20-26-50(9)60(17-3)42-58-28-23-29-62(43-58)55(14)63(45-66)65-36-22-21-27-54(65)13;2*1-2/h15,18-20,25-26,38,47,52-54,56-62H,1,4,7,10,14,16-17,21-24,27-37,39-44H2,2-3,5-6,8-9,11-13H3;2*1-2H3/b20-18+,25-19+,49-38+,50-26+;;/t47?,52?,53?,54-,56?,57?,58?,59?,60?,61?,62?;;/m1../s1
InChIKeyWTIKFDIXLGSHTF-ZVLFAIHCSA-N
XLogP20.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.66
LogP ≤ 520.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one
CID 142017497
3-But-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one
CID 139477976
(16E,24E,26E,28E)-19,30-diethyl-12-[1-(3-ethyl-4-methylcyclohexyl)propan-2-yl]-1,15,17,18,21,23,29,35-octamethyl-2,3,10,20-tetramethylidene-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-one
CID 143644765
(9S,12R,18Z)-19-amino-25-methyl-12-[(E)-2-(3-methylcyclohexyl)ethenyl]-2,3,16-trimethylidene-4-azatricyclo[22.3.1.04,9]octacos-18-en-10-one;ethane
CID 144021599
(9S,12R,18E)-25,27-dimethyl-12-[(E)-2-(3-methylcyclohexyl)ethenyl]-10-methylidene-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,16-trione;ethane
CID 144021634
(3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal
CID 153334838
butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane
CID 156727364
(9S,16E,23E,25E,27E)-12-[1-[4-[2,5-dimethylidene-8-(propyldisulfanyl)octyl]cyclohexyl]propan-2-yl]-19,29-diethyl-15,17,22,28-tetramethyl-2,10,20-trimethylidene-3-(oxomethylidene)-4-azatricyclo[29.3.1.04,9]pentatriaconta-16,23,25,27-tetraen-14-one;ethane
CID 176977141
3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one;ethane
CID 176977154
2-(3-methylpiperidin-1-yl)-1-[4-[4-[2-(5-methyl-2H-pyridin-1-yl)acetyl]cyclohexyl]cyclohexyl]ethanone
CID 423268
4-[4-[2-(3-methylpiperidin-1-yl)acetyl]cyclohexyl]-1-(5-methyl-2H-pyridin-1-yl)butan-2-one
CID 423285
(9S,12R,18Z)-19-amino-25-methyl-12-[(E)-2-(3-methylcyclohexyl)ethenyl]-2,3,16-trimethylidene-4-azatricyclo[22.3.1.04,9]octacos-18-en-10-one
CID 144021600

Frequently Asked Questions

What is the IUPAC name of ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one?
The IUPAC name of ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one (CID 176977148) is ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one.
What is the SMILES notation for ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one?
The canonical SMILES for ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one is C=CCC(CC(=O)C(C)/C=C(\C)CC(CC)C(=C)CC(C)/C=C/C=C/C=C(\C)C(CC)CC1CCCC(C(=C)C(=C=O)N2CCCC[C@H]2C)C1)C(C)CC1CCC(CC(=C)CCC(=C)C)CC1.CC.CC.
What is the InChIKey of ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one?
The InChIKey is WTIKFDIXLGSHTF-ZVLFAIHCSA-N. The full InChI is InChI=1S/C64H101NO2.2C2H6/c1-15-24-61(52(11)41-57-34-32-56(33-35-57)39-48(7)31-30-46(4)5)44-64(67)53(12)38-49(8)40-59(16-2)51(10)37-47(6)25-19-18-20-26-50(9)60(17-3)42-58-28-23-29-62(43-58)55(14)63(45-66)65-36-22-21-27-54(65)13;2*1-2/h15,18-20,25-26,38,47,52-54,56-62H,1,4,7,10,14,16-17,21-24,27-37,39-44H2,2-3,5-6,8-9,11-13H3;2*1-2H3/b20-18+,25-19+,49-38+,50-26+;;/t47?,52?,53?,54-,56?,57?,58?,59?,60?,61?,62?;;/m1../s1.
What are the key properties of ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one?
ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one has a molecular weight of 976.66 g/mol, XLogP of 20.33, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one is sourced from PubChem (CID 176977148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).