acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane

C68H113N3O2 — CID 143657102

IUPACacetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane
SMILESC#C.C#CC(C(=C)C(=C)N1CCCCC1C(C)=O)C(C)CCCC[C@H](CC)/C(C)=C/C=C/C=C/[C@@H](C)CC(C)C(=C)C(CC)C/C(C)=C/[C@@H](C)C(=O)CCCCC1CCC(N(C=C)N=C)C(CC)C1.CC.CC
InChIInChI=1S/C62H99N3O2.2C2H6.C2H2/c1-17-56(35-27-25-33-48(9)59(20-4)52(13)53(14)64-40-30-29-36-60(64)54(15)66)47(8)32-24-22-23-31-45(6)41-49(10)51(12)57(18-2)43-46(7)42-50(11)62(67)37-28-26-34-55-38-39-61(58(19-3)44-55)65(21-5)63-16;3*1-2/h4,21-24,31-32,42,45,48-50,55-61H,5,12-14,16-19,25-30,33-41,43-44H2,1-3,6-11,15H3;2*1-2H3;1-2H/b24-22+,31-23+,46-42+,47-32+;;;/t45-,48?,49?,50-,55?,56+,57?,58?,59?,60?,61?;;;/m1.../s1
InChIKeyJNLKHKMLHNBDDZ-ATJIVQHGSA-N
MW1004.67 g/mol
LogP18.94
Rot. Bonds33

About acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane

acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane (PubChem CID 143657102) has the molecular formula C68H113N3O2 and a molecular weight of 1004.67 g/mol. Its IUPAC name is acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane.

Molecular Properties

Compound Nameacetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane
PubChem CID143657102
Molecular FormulaC68H113N3O2
Molecular Weight1004.67 g/mol
Exact Mass1003.88
IUPAC Nameacetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane
SMILESC#C.C#CC(C(=C)C(=C)N1CCCCC1C(C)=O)C(C)CCCC[C@H](CC)/C(C)=C/C=C/C=C/[C@@H](C)CC(C)C(=C)C(CC)C/C(C)=C/[C@@H](C)C(=O)CCCCC1CCC(N(C=C)N=C)C(CC)C1.CC.CC
InChIInChI=1S/C62H99N3O2.2C2H6.C2H2/c1-17-56(35-27-25-33-48(9)59(20-4)52(13)53(14)64-40-30-29-36-60(64)54(15)66)47(8)32-24-22-23-31-45(6)41-49(10)51(12)57(18-2)43-46(7)42-50(11)62(67)37-28-26-34-55-38-39-61(58(19-3)44-55)65(21-5)63-16;3*1-2/h4,21-24,31-32,42,45,48-50,55-61H,5,12-14,16-19,25-30,33-41,43-44H2,1-3,6-11,15H3;2*1-2H3;1-2H/b24-22+,31-23+,46-42+,47-32+;;;/t45-,48?,49?,50-,55?,56+,57?,58?,59?,60?,61?;;;/m1.../s1
InChIKeyJNLKHKMLHNBDDZ-ATJIVQHGSA-N
XLogP18.94
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.67
LogP ≤ 518.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane with MolForge

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Related Compounds

(2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid
CID 142869655
methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid
CID 142271165
1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol
CID 143657104
(2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione
CID 142968577
(2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 138502447
[(2R,6R,7E,9S,10R,12S,14S,15E,17E,19E,21S)-9-hydroxy-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-2,6,8,10,12,14,20,21-octamethyl-22-[(5R)-5-methyl-6-oxooxan-2-yl]-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 91447938
(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol
CID 167459433
(7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione
CID 59939285
[(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 59939630
1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione
CID 142271171
(7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione
CID 170209426
(2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14,20-dihydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 102533263

Frequently Asked Questions

What is the IUPAC name of acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane?
The IUPAC name of acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane (CID 143657102) is acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane.
What is the SMILES notation for acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane?
The canonical SMILES for acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane is C#C.C#CC(C(=C)C(=C)N1CCCCC1C(C)=O)C(C)CCCC[C@H](CC)/C(C)=C/C=C/C=C/[C@@H](C)CC(C)C(=C)C(CC)C/C(C)=C/[C@@H](C)C(=O)CCCCC1CCC(N(C=C)N=C)C(CC)C1.CC.CC.
What is the InChIKey of acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane?
The InChIKey is JNLKHKMLHNBDDZ-ATJIVQHGSA-N. The full InChI is InChI=1S/C62H99N3O2.2C2H6.C2H2/c1-17-56(35-27-25-33-48(9)59(20-4)52(13)53(14)64-40-30-29-36-60(64)54(15)66)47(8)32-24-22-23-31-45(6)41-49(10)51(12)57(18-2)43-46(7)42-50(11)62(67)37-28-26-34-55-38-39-61(58(19-3)44-55)65(21-5)63-16;3*1-2/h4,21-24,31-32,42,45,48-50,55-61H,5,12-14,16-19,25-30,33-41,43-44H2,1-3,6-11,15H3;2*1-2H3;1-2H/b24-22+,31-23+,46-42+,47-32+;;;/t45-,48?,49?,50-,55?,56+,57?,58?,59?,60?,61?;;;/m1.../s1.
What are the key properties of acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane?
acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane has a molecular weight of 1004.67 g/mol, XLogP of 18.94, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(6R,7E,14S,15E,17E,19E,21S)-29-(2-acetylpiperidin-1-yl)-1-[4-[ethenyl-(methylideneamino)amino]-3-ethylcyclohexyl]-10,21-diethyl-27-ethynyl-6,8,12,14,20,26-hexamethyl-11,28-dimethylidenetriaconta-7,15,17,19,29-pentaen-5-one;ethane is sourced from PubChem (CID 143657102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).