CID 167643128

C128H183BBrF3I2MgN12Na3O23S4 — CID 167643128

IUPAC—
SMILESCC(=O)OCc1ccccc1.CC(C)(C)[S@](=O)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC(I)C(O)O1.CC(C)(C)[S@](=O)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC=CO1.CC(C)(C)[S@](=O)N=C[C@@H]1CCC=CO1.CC(C)(C)[S@](=O)N[C@@H](C1CC1)[C@@H]1CCC=CO1.CCO.CC[B]F.FF.O=C(OCc1ccccc1)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC(I)C(O)O1.O=CO[O-].[Br-].[CH-]1CC1.[H-].[Mg+2].[N-]=[N+]=NC1CC[C@@H]([C@H](C2CC2)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1O.[N-]=[N+]=[N-].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H28INO4.C24H28N4O4.C20H30INO3S.C20H29NO2S.C13H23NO2S.C10H17NO2S.C9H10O2.C3H5.C2H5BF.C2H6O.CH2O3.BrH.F2.Mg.N3.3Na.H/c25-20-13-14-21(30-23(20)27)22(19-11-12-19)26(15-17-7-3-1-4-8-17)24(28)29-16-18-9-5-2-6-10-18;25-27-26-20-13-14-21(32-23(20)29)22(19-11-12-19)28(15-17-7-3-1-4-8-17)24(30)31-16-18-9-5-2-6-10-18;1-20(2,3)26(24)22(13-14-7-5-4-6-8-14)18(15-9-10-15)17-12-11-16(21)19(23)25-17;1-20(2,3)24(22)21(15-16-9-5-4-6-10-16)19(17-12-13-17)18-11-7-8-14-23-18;1-13(2,3)17(15)14-12(10-7-8-10)11-6-4-5-9-16-11;1-10(2,3)14(12)11-8-9-6-4-5-7-13-9;1-8(10)11-7-9-5-3-2-4-6-9;1-2-3-1;1-2-3-4;1-2-3;2-1-4-3;;1-2;;1-3-2;;;;/h1-10,19-23,27H,11-16H2;1-10,19-23,29H,11-16H2;4-8,15-19,23H,9-13H2,1-3H3;4-6,8-10,14,17-19H,7,11-13,15H2,1-3H3;5,9-12,14H,4,6-8H2,1-3H3;5,7-9H,4,6H2,1-3H3;2-6H,7H2,1H3;1H,2-3H2;2H2,1H3;3H,2H2,1H3;1,3H;1H;;;;;;;/q;;;;;;;-1;;;;;;+2;-1;3*+1;-1/p-2/t2*20?,21-,22-,23?;16?,17-,18-,19?,26-;18-,19-,24-;11-,12-,17-;9-,14-;;;;;;;;;;;;;/m000000............./s1
InChIKeyNUGGCBMZOBCDFH-VZHWHUAJSA-L
MW2880.99 g/mol
LogP14.49
Rot. Bonds37

About CID 167643128

CID 167643128 (PubChem CID 167643128) has the molecular formula C128H183BBrF3I2MgN12Na3O23S4 and a molecular weight of 2880.99 g/mol.

Molecular Properties

Compound NameCID 167643128
PubChem CID167643128
Molecular FormulaC128H183BBrF3I2MgN12Na3O23S4
Molecular Weight2880.99 g/mol
Exact Mass2877.93
IUPAC Name—
SMILESCC(=O)OCc1ccccc1.CC(C)(C)[S@](=O)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC(I)C(O)O1.CC(C)(C)[S@](=O)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC=CO1.CC(C)(C)[S@](=O)N=C[C@@H]1CCC=CO1.CC(C)(C)[S@](=O)N[C@@H](C1CC1)[C@@H]1CCC=CO1.CCO.CC[B]F.FF.O=C(OCc1ccccc1)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC(I)C(O)O1.O=CO[O-].[Br-].[CH-]1CC1.[H-].[Mg+2].[N-]=[N+]=NC1CC[C@@H]([C@H](C2CC2)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1O.[N-]=[N+]=[N-].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H28INO4.C24H28N4O4.C20H30INO3S.C20H29NO2S.C13H23NO2S.C10H17NO2S.C9H10O2.C3H5.C2H5BF.C2H6O.CH2O3.BrH.F2.Mg.N3.3Na.H/c25-20-13-14-21(30-23(20)27)22(19-11-12-19)26(15-17-7-3-1-4-8-17)24(28)29-16-18-9-5-2-6-10-18;25-27-26-20-13-14-21(32-23(20)29)22(19-11-12-19)28(15-17-7-3-1-4-8-17)24(30)31-16-18-9-5-2-6-10-18;1-20(2,3)26(24)22(13-14-7-5-4-6-8-14)18(15-9-10-15)17-12-11-16(21)19(23)25-17;1-20(2,3)24(22)21(15-16-9-5-4-6-10-16)19(17-12-13-17)18-11-7-8-14-23-18;1-13(2,3)17(15)14-12(10-7-8-10)11-6-4-5-9-16-11;1-10(2,3)14(12)11-8-9-6-4-5-7-13-9;1-8(10)11-7-9-5-3-2-4-6-9;1-2-3-1;1-2-3-4;1-2-3;2-1-4-3;;1-2;;1-3-2;;;;/h1-10,19-23,27H,11-16H2;1-10,19-23,29H,11-16H2;4-8,15-19,23H,9-13H2,1-3H3;4-6,8-10,14,17-19H,7,11-13,15H2,1-3H3;5,9-12,14H,4,6-8H2,1-3H3;5,7-9H,4,6H2,1-3H3;2-6H,7H2,1H3;1H,2-3H2;2H2,1H3;3H,2H2,1H3;1,3H;1H;;;;;;;/q;;;;;;;-1;;;;;;+2;-1;3*+1;-1/p-2/t2*20?,21-,22-,23?;16?,17-,18-,19?,26-;18-,19-,24-;11-,12-,17-;9-,14-;;;;;;;;;;;;;/m000000............./s1
InChIKeyNUGGCBMZOBCDFH-VZHWHUAJSA-L
XLogP14.49
TPSA477.65 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds37
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002880.99
LogP ≤ 514.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

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Related Compounds

disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate
CID 167711847
magnesium;sodium;acetyl acetate;[(2S,3R,4R,5R,6R)-4-acetyloxy-6-[(2R,3R,4R)-4-acetyloxy-2-ethyl-5-hydroxyoxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate;(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol;(R)-N-[(1S,2R)-2-(benzenesulfonyl)-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide;(R)-N-[(1S,2S)-2-(benzenesulfonyl)-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide;benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-5-iodo-6-oxooxan-2-yl]ethyl]carbamate;(R)-N-benzyl-N-[(1S)-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide;[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate;(R)-N-[(1S)-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;fluoromethylsulfonylbenzene;hydride;methane
CID 167711160
sodium;acetyl acetate;[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate;[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-hydroxycyclohexyl] acetate;[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl] 2,2,2-trichloroethanimidate;benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate;benzyl N-[(1S)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]propyl]-N-benzylcarbamate;benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]propyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]propyl]carbamate;benzyl N-benzyl-N-[(1S)-1-[(2S)-5-iodo-6-oxooxan-2-yl]propyl]carbamate;deuterio(fluoro)methane;deuterio(methyl)phosphane;[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate;methane;azide
CID 167671425
benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate
CID 167633562
benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate
CID 169173217
benzyl N-[1-(5-azido-6-methyloxan-2-yl)propyl]-N-benzylcarbamate
CID 167630590
[2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate
CID 166506811
benzyl N-[(1R)-1-[(2S)-5-azido-6-[(1R,2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
CID 167266388
benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
CID 167266421
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 167542985
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate
CID 164843841
benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 167266438

Frequently Asked Questions

What is the IUPAC name of CID 167643128?
The IUPAC name of CID 167643128 (CID 167643128) is not available.
What is the SMILES notation for CID 167643128?
The canonical SMILES for CID 167643128 is CC(=O)OCc1ccccc1.CC(C)(C)[S@](=O)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC(I)C(O)O1.CC(C)(C)[S@](=O)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC=CO1.CC(C)(C)[S@](=O)N=C[C@@H]1CCC=CO1.CC(C)(C)[S@](=O)N[C@@H](C1CC1)[C@@H]1CCC=CO1.CCO.CC[B]F.FF.O=C(OCc1ccccc1)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC(I)C(O)O1.O=CO[O-].[Br-].[CH-]1CC1.[H-].[Mg+2].[N-]=[N+]=NC1CC[C@@H]([C@H](C2CC2)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1O.[N-]=[N+]=[N-].[Na+].[Na+].[Na+].
What is the InChIKey of CID 167643128?
The InChIKey is NUGGCBMZOBCDFH-VZHWHUAJSA-L. The full InChI is InChI=1S/C24H28INO4.C24H28N4O4.C20H30INO3S.C20H29NO2S.C13H23NO2S.C10H17NO2S.C9H10O2.C3H5.C2H5BF.C2H6O.CH2O3.BrH.F2.Mg.N3.3Na.H/c25-20-13-14-21(30-23(20)27)22(19-11-12-19)26(15-17-7-3-1-4-8-17)24(28)29-16-18-9-5-2-6-10-18;25-27-26-20-13-14-21(32-23(20)29)22(19-11-12-19)28(15-17-7-3-1-4-8-17)24(30)31-16-18-9-5-2-6-10-18;1-20(2,3)26(24)22(13-14-7-5-4-6-8-14)18(15-9-10-15)17-12-11-16(21)19(23)25-17;1-20(2,3)24(22)21(15-16-9-5-4-6-10-16)19(17-12-13-17)18-11-7-8-14-23-18;1-13(2,3)17(15)14-12(10-7-8-10)11-6-4-5-9-16-11;1-10(2,3)14(12)11-8-9-6-4-5-7-13-9;1-8(10)11-7-9-5-3-2-4-6-9;1-2-3-1;1-2-3-4;1-2-3;2-1-4-3;;1-2;;1-3-2;;;;/h1-10,19-23,27H,11-16H2;1-10,19-23,29H,11-16H2;4-8,15-19,23H,9-13H2,1-3H3;4-6,8-10,14,17-19H,7,11-13,15H2,1-3H3;5,9-12,14H,4,6-8H2,1-3H3;5,7-9H,4,6H2,1-3H3;2-6H,7H2,1H3;1H,2-3H2;2H2,1H3;3H,2H2,1H3;1,3H;1H;;;;;;;/q;;;;;;;-1;;;;;;+2;-1;3*+1;-1/p-2/t2*20?,21-,22-,23?;16?,17-,18-,19?,26-;18-,19-,24-;11-,12-,17-;9-,14-;;;;;;;;;;;;;/m000000............./s1.
What are the key properties of CID 167643128?
CID 167643128 has a molecular weight of 2880.99 g/mol, XLogP of 14.49, 37 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167643128 is sourced from PubChem (CID 167643128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).