CID 172941088

C54H67BN6O22S3 — CID 172941088

IUPAC—
SMILESCC1(C)OC[C@@H](CO)O1.CC1(C)OC[C@@H](CON2C(=O)c3ccccc3C2=O)O1.Cc1nc(/C(=N/OC[C@@H]2COC(C)(C)O2)C(=O)O)cs1.[B]OC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](CC(=O)/C(=N\OC[C@@H]3COC(C)(C)O3)c3csc(C)n3)C(=O)N12
InChIInChI=1S/C22H24BN3O9S2.C14H15NO5.C12H16N2O5S.C6H12O3/c1-10-24-14(9-36-10)17(25-32-7-12-6-31-21(2,3)33-12)15(27)5-13-18(29)26-19(13)37-8-11-4-16(28)34-22(11,26)20(30)35-23;1-14(2)18-7-9(20-14)8-19-15-12(16)10-5-3-4-6-11(10)13(15)17;1-7-13-9(6-20-7)10(11(15)16)14-18-5-8-4-17-12(2,3)19-8;1-6(2)8-4-5(3-7)9-6/h9,11-13,19H,4-8H2,1-3H3;3-6,9H,7-8H2,1-2H3;6,8H,4-5H2,1-3H3,(H,15,16);5,7H,3-4H2,1-2H3/b25-17-;;14-10-;/t11-,12-,13+,19+,22+;9-;8-;5-/m0001/s1
InChIKeyFCNOAKIWLKPCHK-KTCAGFHGSA-N
MW1259.16 g/mol
LogP3.60
Rot. Bonds17

About CID 172941088

CID 172941088 (PubChem CID 172941088) has the molecular formula C54H67BN6O22S3 and a molecular weight of 1259.16 g/mol.

Molecular Properties

Compound NameCID 172941088
PubChem CID172941088
Molecular FormulaC54H67BN6O22S3
Molecular Weight1259.16 g/mol
Exact Mass1258.36
IUPAC Name—
SMILESCC1(C)OC[C@@H](CO)O1.CC1(C)OC[C@@H](CON2C(=O)c3ccccc3C2=O)O1.Cc1nc(/C(=N/OC[C@@H]2COC(C)(C)O2)C(=O)O)cs1.[B]OC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](CC(=O)/C(=N\OC[C@@H]3COC(C)(C)O3)c3csc(C)n3)C(=O)N12
InChIInChI=1S/C22H24BN3O9S2.C14H15NO5.C12H16N2O5S.C6H12O3/c1-10-24-14(9-36-10)17(25-32-7-12-6-31-21(2,3)33-12)15(27)5-13-18(29)26-19(13)37-8-11-4-16(28)34-22(11,26)20(30)35-23;1-14(2)18-7-9(20-14)8-19-15-12(16)10-5-3-4-6-11(10)13(15)17;1-7-13-9(6-20-7)10(11(15)16)14-18-5-8-4-17-12(2,3)19-8;1-6(2)8-4-5(3-7)9-6/h9,11-13,19H,4-8H2,1-3H3;3-6,9H,7-8H2,1-2H3;6,8H,4-5H2,1-3H3,(H,15,16);5,7H,3-4H2,1-2H3/b25-17-;;14-10-;/t11-,12-,13+,19+,22+;9-;8-;5-/m0001/s1
InChIKeyFCNOAKIWLKPCHK-KTCAGFHGSA-N
XLogP3.60
TPSA336.92 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.16
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

CID 172941089
CID 172941089
CID 172972037
CID 172972037
3-methylbut-2-enyl (1R,4R,5R,8R)-4-[(3Z)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 172953368
3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 135193922
3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 172940261
CID 172974876
CID 172974876
(1R,4R,5R,6R,8R)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 172942094
tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 172929422
(2Z)-2-(2-hydroxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
CID 135193915
sodium (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 23700647
methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 172941368
CID 172932791
CID 172932791

Frequently Asked Questions

What is the IUPAC name of CID 172941088?
The IUPAC name of CID 172941088 (CID 172941088) is not available.
What is the SMILES notation for CID 172941088?
The canonical SMILES for CID 172941088 is CC1(C)OC[C@@H](CO)O1.CC1(C)OC[C@@H](CON2C(=O)c3ccccc3C2=O)O1.Cc1nc(/C(=N/OC[C@@H]2COC(C)(C)O2)C(=O)O)cs1.[B]OC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](CC(=O)/C(=N\OC[C@@H]3COC(C)(C)O3)c3csc(C)n3)C(=O)N12.
What is the InChIKey of CID 172941088?
The InChIKey is FCNOAKIWLKPCHK-KTCAGFHGSA-N. The full InChI is InChI=1S/C22H24BN3O9S2.C14H15NO5.C12H16N2O5S.C6H12O3/c1-10-24-14(9-36-10)17(25-32-7-12-6-31-21(2,3)33-12)15(27)5-13-18(29)26-19(13)37-8-11-4-16(28)34-22(11,26)20(30)35-23;1-14(2)18-7-9(20-14)8-19-15-12(16)10-5-3-4-6-11(10)13(15)17;1-7-13-9(6-20-7)10(11(15)16)14-18-5-8-4-17-12(2,3)19-8;1-6(2)8-4-5(3-7)9-6/h9,11-13,19H,4-8H2,1-3H3;3-6,9H,7-8H2,1-2H3;6,8H,4-5H2,1-3H3,(H,15,16);5,7H,3-4H2,1-2H3/b25-17-;;14-10-;/t11-,12-,13+,19+,22+;9-;8-;5-/m0001/s1.
What are the key properties of CID 172941088?
CID 172941088 has a molecular weight of 1259.16 g/mol, XLogP of 3.60, 17 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172941088 is sourced from PubChem (CID 172941088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).