CID 54707457

C34H46AlN2O43S8 — CID 54707457

IUPAC—
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.O=S(=O)(O)OC[C@H]1O[C@@](COS(=O)(=O)O)(O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.[Al]
InChIInChI=1S/C22H24N2O8.C12H22O35S8.Al/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;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;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);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);/t9-,10-,15-,21+,22-;4-,5-,6-,7-,8+,9-,10+,11-,12+;/m01./s1
InChIKeyOAFNAJKWSXNHPS-SBFLXQKOSA-N
MW1454.23 g/mol
LogP-7.53
Rot. Bonds23

About CID 54707457

CID 54707457 (PubChem CID 54707457) has the molecular formula C34H46AlN2O43S8 and a molecular weight of 1454.23 g/mol.

Molecular Properties

Compound NameCID 54707457
PubChem CID54707457
Molecular FormulaC34H46AlN2O43S8
Molecular Weight1454.23 g/mol
Exact Mass1452.91
IUPAC Name—
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.O=S(=O)(O)OC[C@H]1O[C@@](COS(=O)(=O)O)(O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.[Al]
InChIInChI=1S/C22H24N2O8.C12H22O35S8.Al/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;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;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);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);/t9-,10-,15-,21+,22-;4-,5-,6-,7-,8+,9-,10+,11-,12+;/m01./s1
InChIKeyOAFNAJKWSXNHPS-SBFLXQKOSA-N
XLogP-7.53
TPSA718.11 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds23
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.23
LogP ≤ 5-7.53
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 54707457 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;methyl hydrogen sulfate
CID 88505913
(4R,4aR,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 133126389
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dodecyl hydrogen sulfate
CID 54692954
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
CID 54686181
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;methanol
CID 174441772
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;iodomethane
CID 69257284
magnesium;(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydride;dihydrochloride
CID 173408581
(6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid
CID 146156964
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;silicic acid;hydrochloride
CID 175306445
(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 171379108
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide
CID 174791169
sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride
CID 54693030

Frequently Asked Questions

What is the IUPAC name of CID 54707457?
The IUPAC name of CID 54707457 (CID 54707457) is not available.
What is the SMILES notation for CID 54707457?
The canonical SMILES for CID 54707457 is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.O=S(=O)(O)OC[C@H]1O[C@@](COS(=O)(=O)O)(O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.[Al].
What is the InChIKey of CID 54707457?
The InChIKey is OAFNAJKWSXNHPS-SBFLXQKOSA-N. The full InChI is InChI=1S/C22H24N2O8.C12H22O35S8.Al/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;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;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);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);/t9-,10-,15-,21+,22-;4-,5-,6-,7-,8+,9-,10+,11-,12+;/m01./s1.
What are the key properties of CID 54707457?
CID 54707457 has a molecular weight of 1454.23 g/mol, XLogP of -7.53, 23 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54707457 is sourced from PubChem (CID 54707457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).