CID 161047089

C286H508B2N12O57S6 — CID 161047089

IUPAC—
SMILESCC.CC.CC.CC(C)(C)NC(=O)OC1/C=C\CCC(C(=O)C(C)(C)C)CC1.CC(C)(C)NC(=O)OC1/C=C\CCC(N)CC1.CC(C)(C)NC(=O)OC1/C=C\CCC(NC(C)(C)C)CC1.CC(C)(C)NC(=O)OC1/C=C\CCC(O)CC1.CC(C)(C)NC(=O)OC1/C=C\CCC(OC(C)(C)C)CC1.CC(C)(C)NC(=O)OC1/C=C\CCCCC1.CC(C)(C)NC1CC/C=C\C(OC(=O)OC(C)(C)C)CC1.CC(C)(C)NC1CC/C=C\C(OC(=O)SC(C)(C)C)CC1.CC(C)(C)OC(=O)OC1/C=C\CCC(C(=O)C(C)(C)C)CC1.CC(C)(C)OC(=O)OC1/C=C\CCC(N)CC1.CC(C)(C)OC(=O)OC1/C=C\CCC(O)CC1.CC(C)(C)OC(=O)OC1/C=C\CCC(OC(C)(C)C)CC1.CC(C)(C)OC(=O)OC1/C=C\CCCCC1.CC(C)(C)OC1CC/C=C\C(OC(=O)SC(C)(C)C)CC1.CC(C)(C)SC(=O)OC1/C=C\CCC(C(=O)C(C)(C)C)CC1.CC(C)(C)SC(=O)OC1/C=C\CCC(N)CC1.CC(C)(C)SC(=O)OC1/C=C\CCC(O)CC1.CC(C)(C)SC(=O)OC1/C=C\CCCCC1.O=C=O.O=C=O.O=C=O.[B]CC.[B]CC
InChIInChI=1S/C18H31NO3.C18H30O4.C18H30O3S.C17H32N2O2.2C17H31NO3.C17H31NO2S.C17H30O4.C17H30O3S.C13H24N2O2.2C13H23NO3.C13H23NO2S.C13H23NO2.C13H22O4.C13H22O3S.C13H22O3.C13H22O2S.2C2H5B.3C2H6.3CO2/c1-17(2,3)15(20)13-9-7-8-10-14(12-11-13)22-16(21)19-18(4,5)6;2*1-17(2,3)15(19)13-9-7-8-10-14(12-11-13)21-16(20)22-18(4,5)6;1-16(2,3)18-13-9-7-8-10-14(12-11-13)21-15(20)19-17(4,5)6;1-16(2,3)18-15(19)20-13-9-7-8-10-14(12-11-13)21-17(4,5)6;2*1-16(2,3)18-13-9-7-8-10-14(12-11-13)20-15(19)21-17(4,5)6;2*1-16(2,3)20-14-10-8-7-9-13(11-12-14)19-15(18)21-17(4,5)6;1-13(2,3)15-12(16)17-11-7-5-4-6-10(14)8-9-11;1-13(2,3)14-12(16)17-11-7-5-4-6-10(15)8-9-11;2*1-13(2,3)17-12(15)16-11-7-5-4-6-10(14)8-9-11;1-13(2,3)14-12(15)16-11-9-7-5-4-6-8-10-11;2*1-13(2,3)17-12(15)16-11-7-5-4-6-10(14)8-9-11;2*1-13(2,3)16-12(14)15-11-9-7-5-4-6-8-10-11;2*1-2-3;3*1-2;3*2-1-3/h8,10,13-14H,7,9,11-12H2,1-6H3,(H,19,21);2*8,10,13-14H,7,9,11-12H2,1-6H3;8,10,13-14,18H,7,9,11-12H2,1-6H3,(H,19,20);7,9,13-14H,8,10-12H2,1-6H3,(H,18,19);2*8,10,13-14,18H,7,9,11-12H2,1-6H3;2*7,9,13-14H,8,10-12H2,1-6H3;5,7,10-11H,4,6,8-9,14H2,1-3H3,(H,15,16);5,7,10-11,15H,4,6,8-9H2,1-3H3,(H,14,16);2*5,7,10-11H,4,6,8-9,14H2,1-3H3;7,9,11H,4-6,8,10H2,1-3H3,(H,14,15);2*5,7,10-11,14H,4,6,8-9H2,1-3H3;2*7,9,11H,4-6,8,10H2,1-3H3;2*2H2,1H3;3*1-2H3;;;/b4*10-8-;9-7-;2*10-8-;2*9-7-;4*7-5-;9-7-;2*7-5-;2*9-7-;;;;;;;;
InChIKeyGICWTRXXWYYQRT-BZDOLAMJSA-N
MW5241.26 g/mol
LogP72.87
Rot. Bonds27

About CID 161047089

CID 161047089 (PubChem CID 161047089) has the molecular formula C286H508B2N12O57S6 and a molecular weight of 5241.26 g/mol.

Molecular Properties

Compound NameCID 161047089
PubChem CID161047089
Molecular FormulaC286H508B2N12O57S6
Molecular Weight5241.26 g/mol
Exact Mass5237.57
IUPAC Name—
SMILESCC.CC.CC.CC(C)(C)NC(=O)OC1/C=C\CCC(C(=O)C(C)(C)C)CC1.CC(C)(C)NC(=O)OC1/C=C\CCC(N)CC1.CC(C)(C)NC(=O)OC1/C=C\CCC(NC(C)(C)C)CC1.CC(C)(C)NC(=O)OC1/C=C\CCC(O)CC1.CC(C)(C)NC(=O)OC1/C=C\CCC(OC(C)(C)C)CC1.CC(C)(C)NC(=O)OC1/C=C\CCCCC1.CC(C)(C)NC1CC/C=C\C(OC(=O)OC(C)(C)C)CC1.CC(C)(C)NC1CC/C=C\C(OC(=O)SC(C)(C)C)CC1.CC(C)(C)OC(=O)OC1/C=C\CCC(C(=O)C(C)(C)C)CC1.CC(C)(C)OC(=O)OC1/C=C\CCC(N)CC1.CC(C)(C)OC(=O)OC1/C=C\CCC(O)CC1.CC(C)(C)OC(=O)OC1/C=C\CCC(OC(C)(C)C)CC1.CC(C)(C)OC(=O)OC1/C=C\CCCCC1.CC(C)(C)OC1CC/C=C\C(OC(=O)SC(C)(C)C)CC1.CC(C)(C)SC(=O)OC1/C=C\CCC(C(=O)C(C)(C)C)CC1.CC(C)(C)SC(=O)OC1/C=C\CCC(N)CC1.CC(C)(C)SC(=O)OC1/C=C\CCC(O)CC1.CC(C)(C)SC(=O)OC1/C=C\CCCCC1.O=C=O.O=C=O.O=C=O.[B]CC.[B]CC
InChIInChI=1S/C18H31NO3.C18H30O4.C18H30O3S.C17H32N2O2.2C17H31NO3.C17H31NO2S.C17H30O4.C17H30O3S.C13H24N2O2.2C13H23NO3.C13H23NO2S.C13H23NO2.C13H22O4.C13H22O3S.C13H22O3.C13H22O2S.2C2H5B.3C2H6.3CO2/c1-17(2,3)15(20)13-9-7-8-10-14(12-11-13)22-16(21)19-18(4,5)6;2*1-17(2,3)15(19)13-9-7-8-10-14(12-11-13)21-16(20)22-18(4,5)6;1-16(2,3)18-13-9-7-8-10-14(12-11-13)21-15(20)19-17(4,5)6;1-16(2,3)18-15(19)20-13-9-7-8-10-14(12-11-13)21-17(4,5)6;2*1-16(2,3)18-13-9-7-8-10-14(12-11-13)20-15(19)21-17(4,5)6;2*1-16(2,3)20-14-10-8-7-9-13(11-12-14)19-15(18)21-17(4,5)6;1-13(2,3)15-12(16)17-11-7-5-4-6-10(14)8-9-11;1-13(2,3)14-12(16)17-11-7-5-4-6-10(15)8-9-11;2*1-13(2,3)17-12(15)16-11-7-5-4-6-10(14)8-9-11;1-13(2,3)14-12(15)16-11-9-7-5-4-6-8-10-11;2*1-13(2,3)17-12(15)16-11-7-5-4-6-10(14)8-9-11;2*1-13(2,3)16-12(14)15-11-9-7-5-4-6-8-10-11;2*1-2-3;3*1-2;3*2-1-3/h8,10,13-14H,7,9,11-12H2,1-6H3,(H,19,21);2*8,10,13-14H,7,9,11-12H2,1-6H3;8,10,13-14,18H,7,9,11-12H2,1-6H3,(H,19,20);7,9,13-14H,8,10-12H2,1-6H3,(H,18,19);2*8,10,13-14,18H,7,9,11-12H2,1-6H3;2*7,9,13-14H,8,10-12H2,1-6H3;5,7,10-11H,4,6,8-9,14H2,1-3H3,(H,15,16);5,7,10-11,15H,4,6,8-9H2,1-3H3,(H,14,16);2*5,7,10-11H,4,6,8-9,14H2,1-3H3;7,9,11H,4-6,8,10H2,1-3H3,(H,14,15);2*5,7,10-11,14H,4,6,8-9H2,1-3H3;2*7,9,11H,4-6,8,10H2,1-3H3;2*2H2,1H3;3*1-2H3;;;/b4*10-8-;9-7-;2*10-8-;2*9-7-;4*7-5-;9-7-;2*7-5-;2*9-7-;;;;;;;;
InChIKeyGICWTRXXWYYQRT-BZDOLAMJSA-N
XLogP72.87
TPSA957.12 Ų
H-Bond Donors15
H-Bond Acceptors69
Rotatable Bonds27
Heavy Atoms363
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005241.26
LogP ≤ 572.87
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1069

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Related Compounds

tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate;tris(carbon dioxide);[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-oxocyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-oxocyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 157481991
tert-butyl [(2E)-8-(3,3-dimethyl-2-oxobutyl)cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxycyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-8-(3,3-dimethyl-2-oxobutyl)cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-8-(3,3-dimethyl-2-oxobutyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-4-hydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 158866304
tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4,7-dihydroxy-6-methylcyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-methylcyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate;tetrakis(carbon dioxide);[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-hydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate;bis([(2E)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate);[(2E)-5-methylcyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-oxocyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-oxocyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 157352533
tert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-hydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-oxocyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-oxocyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 161285698
[(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458936
[(2E)-6-(tert-butylamino)cyclooct-2-en-1-yl] N-tert-butylcarbamate
CID 118458934
[(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458929
[(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458928
tert-butyl [(6E)-2-tert-butyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonate;[(6E)-2-tert-butyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] N-tert-butylcarbamate;[(6E)-2-tert-butyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] tert-butylsulfanylformate;tert-butyl [(2E)-6-oxocyclooct-2-en-1-yl] carbonate;tert-butyl [(5E)-3,4,7,8-tetrahydro-2H-oxocin-4-yl] carbonate;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-6-oxocyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-6-oxocyclooct-2-en-1-yl] tert-butylsulfanylformate;[(5E)-3,4,7,8-tetrahydro-2H-oxocin-4-yl] N-tert-butylcarbamate;[(5E)-3,4,7,8-tetrahydro-2H-oxocin-4-yl] tert-butylsulfanylformate
CID 159025246
[(2E)-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-ethylcarbamate
CID 122495968
[(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate
CID 146231501
[(2E)-5-(tert-butylamino)cyclooct-2-en-1-yl] N-tert-butylcarbamate
CID 118547651

Frequently Asked Questions

What is the IUPAC name of CID 161047089?
The IUPAC name of CID 161047089 (CID 161047089) is not available.
What is the SMILES notation for CID 161047089?
The canonical SMILES for CID 161047089 is CC.CC.CC.CC(C)(C)NC(=O)OC1/C=C\CCC(C(=O)C(C)(C)C)CC1.CC(C)(C)NC(=O)OC1/C=C\CCC(N)CC1.CC(C)(C)NC(=O)OC1/C=C\CCC(NC(C)(C)C)CC1.CC(C)(C)NC(=O)OC1/C=C\CCC(O)CC1.CC(C)(C)NC(=O)OC1/C=C\CCC(OC(C)(C)C)CC1.CC(C)(C)NC(=O)OC1/C=C\CCCCC1.CC(C)(C)NC1CC/C=C\C(OC(=O)OC(C)(C)C)CC1.CC(C)(C)NC1CC/C=C\C(OC(=O)SC(C)(C)C)CC1.CC(C)(C)OC(=O)OC1/C=C\CCC(C(=O)C(C)(C)C)CC1.CC(C)(C)OC(=O)OC1/C=C\CCC(N)CC1.CC(C)(C)OC(=O)OC1/C=C\CCC(O)CC1.CC(C)(C)OC(=O)OC1/C=C\CCC(OC(C)(C)C)CC1.CC(C)(C)OC(=O)OC1/C=C\CCCCC1.CC(C)(C)OC1CC/C=C\C(OC(=O)SC(C)(C)C)CC1.CC(C)(C)SC(=O)OC1/C=C\CCC(C(=O)C(C)(C)C)CC1.CC(C)(C)SC(=O)OC1/C=C\CCC(N)CC1.CC(C)(C)SC(=O)OC1/C=C\CCC(O)CC1.CC(C)(C)SC(=O)OC1/C=C\CCCCC1.O=C=O.O=C=O.O=C=O.[B]CC.[B]CC.
What is the InChIKey of CID 161047089?
The InChIKey is GICWTRXXWYYQRT-BZDOLAMJSA-N. The full InChI is InChI=1S/C18H31NO3.C18H30O4.C18H30O3S.C17H32N2O2.2C17H31NO3.C17H31NO2S.C17H30O4.C17H30O3S.C13H24N2O2.2C13H23NO3.C13H23NO2S.C13H23NO2.C13H22O4.C13H22O3S.C13H22O3.C13H22O2S.2C2H5B.3C2H6.3CO2/c1-17(2,3)15(20)13-9-7-8-10-14(12-11-13)22-16(21)19-18(4,5)6;2*1-17(2,3)15(19)13-9-7-8-10-14(12-11-13)21-16(20)22-18(4,5)6;1-16(2,3)18-13-9-7-8-10-14(12-11-13)21-15(20)19-17(4,5)6;1-16(2,3)18-15(19)20-13-9-7-8-10-14(12-11-13)21-17(4,5)6;2*1-16(2,3)18-13-9-7-8-10-14(12-11-13)20-15(19)21-17(4,5)6;2*1-16(2,3)20-14-10-8-7-9-13(11-12-14)19-15(18)21-17(4,5)6;1-13(2,3)15-12(16)17-11-7-5-4-6-10(14)8-9-11;1-13(2,3)14-12(16)17-11-7-5-4-6-10(15)8-9-11;2*1-13(2,3)17-12(15)16-11-7-5-4-6-10(14)8-9-11;1-13(2,3)14-12(15)16-11-9-7-5-4-6-8-10-11;2*1-13(2,3)17-12(15)16-11-7-5-4-6-10(14)8-9-11;2*1-13(2,3)16-12(14)15-11-9-7-5-4-6-8-10-11;2*1-2-3;3*1-2;3*2-1-3/h8,10,13-14H,7,9,11-12H2,1-6H3,(H,19,21);2*8,10,13-14H,7,9,11-12H2,1-6H3;8,10,13-14,18H,7,9,11-12H2,1-6H3,(H,19,20);7,9,13-14H,8,10-12H2,1-6H3,(H,18,19);2*8,10,13-14,18H,7,9,11-12H2,1-6H3;2*7,9,13-14H,8,10-12H2,1-6H3;5,7,10-11H,4,6,8-9,14H2,1-3H3,(H,15,16);5,7,10-11,15H,4,6,8-9H2,1-3H3,(H,14,16);2*5,7,10-11H,4,6,8-9,14H2,1-3H3;7,9,11H,4-6,8,10H2,1-3H3,(H,14,15);2*5,7,10-11,14H,4,6,8-9H2,1-3H3;2*7,9,11H,4-6,8,10H2,1-3H3;2*2H2,1H3;3*1-2H3;;;/b4*10-8-;9-7-;2*10-8-;2*9-7-;4*7-5-;9-7-;2*7-5-;2*9-7-;;;;;;;;.
What are the key properties of CID 161047089?
CID 161047089 has a molecular weight of 5241.26 g/mol, XLogP of 72.87, 27 rotatable bonds, 15 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161047089 is sourced from PubChem (CID 161047089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).