CID 90456388

C24H58Al8N2O54S8 — CID 90456388

IUPAC—
SMILESCCC1(c2ccccc2)C(=O)NC(=O)NC1=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)(O[Al])OC[C@H]1O[C@@](COS(=O)(=O)O[Al])(O[C@H]2O[C@H](COS(=O)(=O)O[Al])[C@@H](OS(=O)(=O)O[Al])[C@H](OS(=O)(=O)O[Al])[C@H]2OS(=O)(=O)O[Al])[C@@H](OS(=O)(=O)O[Al])[C@@H]1OS(=O)(=O)O[Al]
InChIInChI=1S/C12H12N2O3.C12H22O35S8.8Al.16H2O/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;;;;;;;;;;;;;;;;;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;;16*1H2/q;;8*+1;;;;;;;;;;;;;;;;/p-8/t;4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;;;;;;;;;;;;;;;;;/m.1......................../s1
InChIKeyBSRZCMIYHFHSCP-YVDPCIDZSA-F
MW1711.08 g/mol
LogP-22.94
Rot. Bonds31

About CID 90456388

CID 90456388 (PubChem CID 90456388) has the molecular formula C24H58Al8N2O54S8 and a molecular weight of 1711.08 g/mol.

Molecular Properties

Compound NameCID 90456388
PubChem CID90456388
Molecular FormulaC24H58Al8N2O54S8
Molecular Weight1711.08 g/mol
Exact Mass1709.81
IUPAC Name—
SMILESCCC1(c2ccccc2)C(=O)NC(=O)NC1=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)(O[Al])OC[C@H]1O[C@@](COS(=O)(=O)O[Al])(O[C@H]2O[C@H](COS(=O)(=O)O[Al])[C@@H](OS(=O)(=O)O[Al])[C@H](OS(=O)(=O)O[Al])[C@H]2OS(=O)(=O)O[Al])[C@@H](OS(=O)(=O)O[Al])[C@@H]1OS(=O)(=O)O[Al]
InChIInChI=1S/C12H12N2O3.C12H22O35S8.8Al.16H2O/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;;;;;;;;;;;;;;;;;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;;16*1H2/q;;8*+1;;;;;;;;;;;;;;;;/p-8/t;4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;;;;;;;;;;;;;;;;;/m.1......................../s1
InChIKeyBSRZCMIYHFHSCP-YVDPCIDZSA-F
XLogP-22.94
TPSA1027.76 Ų
H-Bond Donors2
H-Bond Acceptors38
Rotatable Bonds31
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001711.08
LogP ≤ 5-22.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 16698647
CID 16698647
benzenesulfonic acid;[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 90310532
octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 154703661
[(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 124915987
octapotassium;[(2R,3R,4S,5R)-6-[(2S,3S,4R,5R)-3,4-disulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-2-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 71752278
trihydroxy-[4-(trihydroxy-λ4-sulfanyl)oxy-2,5-bis[(trihydroxy-λ4-sulfanyl)oxymethyl]-2-[3,4,5-tris[(trihydroxy-λ4-sulfanyl)oxy]-6-[(trihydroxy-λ4-sulfanyl)oxymethyl]oxan-2-yl]oxyoxolan-3-yl]oxy-λ4-sulfane
CID 45040433
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 137424679
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] hydrogen sulfate
CID 11658270
1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
CID 139042175
tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
CID 139042176
[(2R,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl methanesulfonate
CID 122211489
CID 6398588
CID 6398588

Frequently Asked Questions

What is the IUPAC name of CID 90456388?
The IUPAC name of CID 90456388 (CID 90456388) is not available.
What is the SMILES notation for CID 90456388?
The canonical SMILES for CID 90456388 is CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)(O[Al])OC[C@H]1O[C@@](COS(=O)(=O)O[Al])(O[C@H]2O[C@H](COS(=O)(=O)O[Al])[C@@H](OS(=O)(=O)O[Al])[C@H](OS(=O)(=O)O[Al])[C@H]2OS(=O)(=O)O[Al])[C@@H](OS(=O)(=O)O[Al])[C@@H]1OS(=O)(=O)O[Al].
What is the InChIKey of CID 90456388?
The InChIKey is BSRZCMIYHFHSCP-YVDPCIDZSA-F. The full InChI is InChI=1S/C12H12N2O3.C12H22O35S8.8Al.16H2O/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;;;;;;;;;;;;;;;;;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;;16*1H2/q;;8*+1;;;;;;;;;;;;;;;;/p-8/t;4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;;;;;;;;;;;;;;;;;/m.1......................../s1.
What are the key properties of CID 90456388?
CID 90456388 has a molecular weight of 1711.08 g/mol, XLogP of -22.94, 31 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90456388 is sourced from PubChem (CID 90456388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).