(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

C72H119NO2S2 — CID 176977141

IUPAC(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
SMILESC=C(CCCSSCCC)CCC(=C)CC1CCC(CC(C)C2CC(=C)[C@@H]3CCCCN3C(=C=O)C(=C)C3CCCC(C3)CC(CC)/C(C)=C\C=C/C=C\C(C)CC(=C)C(CC)C/C(C)=C\C(C)C(=O)C2)CC1.CC.CC
InChIInChI=1S/C68H107NO2S2.2C2H6/c1-14-37-72-73-38-23-25-49(4)30-31-51(6)41-59-32-34-60(35-33-59)43-55(10)65-44-56(11)66-29-20-21-36-69(66)67(48-70)58(13)64-28-22-27-61(46-64)45-63(16-3)53(8)26-19-17-18-24-50(5)39-54(9)62(15-2)42-52(7)40-57(12)68(71)47-65;2*1-2/h17-19,24,26,40,50,55,57,59-66H,4,6,9,11,13-16,20-23,25,27-39,41-47H2,1-3,5,7-8,10,12H3;2*1-2H3/b19-17-,24-18-,52-40-,53-26-;;/t50?,55?,57?,59?,60?,61?,62?,63?,64?,65?,66-;;/m0../s1
InChIKeyXUNAAWATRRBMJP-CHRWDXNDSA-N
MW1094.88 g/mol
LogP22.25
Rot. Bonds17

About (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

(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 (PubChem CID 176977141) has the molecular formula C72H119NO2S2 and a molecular weight of 1094.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176977141
Molecular FormulaC72H119NO2S2
Molecular Weight1094.88 g/mol
Exact Mass1093.87
IUPAC Name(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
SMILESC=C(CCCSSCCC)CCC(=C)CC1CCC(CC(C)C2CC(=C)[C@@H]3CCCCN3C(=C=O)C(=C)C3CCCC(C3)CC(CC)/C(C)=C\C=C/C=C\C(C)CC(=C)C(CC)C/C(C)=C\C(C)C(=O)C2)CC1.CC.CC
InChIInChI=1S/C68H107NO2S2.2C2H6/c1-14-37-72-73-38-23-25-49(4)30-31-51(6)41-59-32-34-60(35-33-59)43-55(10)65-44-56(11)66-29-20-21-36-69(66)67(48-70)58(13)64-28-22-27-61(46-64)45-63(16-3)53(8)26-19-17-18-24-50(5)39-54(9)62(15-2)42-52(7)40-57(12)68(71)47-65;2*1-2/h17-19,24,26,40,50,55,57,59-66H,4,6,9,11,13-16,20-23,25,27-39,41-47H2,1-3,5,7-8,10,12H3;2*1-2H3/b19-17-,24-18-,52-40-,53-26-;;/t50?,55?,57?,59?,60?,61?,62?,63?,64?,65?,66-;;/m0../s1
InChIKeyXUNAAWATRRBMJP-CHRWDXNDSA-N
XLogP22.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.88
LogP ≤ 522.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
CID 176977142
(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 176977149

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CCCSSCCC)CCC(=C)CC1CCC(CC(C)C2CC(=C)[C@@H]3CCCCN3C(=C=O)C(=C)C3CCCC(C3)CC(CC)/C(C)=C\C=C/C=C\C(C)CC(=C)C(CC)C/C(C)=C\C(C)C(=O)C2)CC1.CC.CC.
What is the InChIKey of (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?
The InChIKey is XUNAAWATRRBMJP-CHRWDXNDSA-N. The full InChI is InChI=1S/C68H107NO2S2.2C2H6/c1-14-37-72-73-38-23-25-49(4)30-31-51(6)41-59-32-34-60(35-33-59)43-55(10)65-44-56(11)66-29-20-21-36-69(66)67(48-70)58(13)64-28-22-27-61(46-64)45-63(16-3)53(8)26-19-17-18-24-50(5)39-54(9)62(15-2)42-52(7)40-57(12)68(71)47-65;2*1-2/h17-19,24,26,40,50,55,57,59-66H,4,6,9,11,13-16,20-23,25,27-39,41-47H2,1-3,5,7-8,10,12H3;2*1-2H3/b19-17-,24-18-,52-40-,53-26-;;/t50?,55?,57?,59?,60?,61?,62?,63?,64?,65?,66-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 1094.88 g/mol, XLogP of 22.25, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176977141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).