CID 158520033

C46H70ArB4F3N7O21P2S — CID 158520033

IUPAC—
SMILESCC[C@H](C)C1OC(S)C(O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])[C@@H](C)[C@@H]1P[B]B=O.[Ar].[H]/N=C(/OC1OC([C@@H](C)CC)[C@@H](P[B]B=O)[C@H](C)C1O[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-])C(F)(F)F
InChIInChI=1S/C24H35B2F3N4O11P.C22H35B2N3O10PS.Ar/c1-7-9(2)16-20(45-26-25-37)10(3)17(22(42-16)44-23(30)24(27,28)29)43-21-15(32-33-31)19(40-13(6)36)18(39-12(5)35)14(41-21)8-38-11(4)34;1-7-9(2)16-20(38-24-23-31)10(3)17(22(39)37-16)36-21-15(26-27-25)19(34-13(6)30)18(33-12(5)29)14(35-21)8-32-11(4)28;/h9-10,14-22,30,45H,7-8H2,1-6H3;9-10,14-22,38-39H,7-8H2,1-6H3;/b30-23+;;/t2*9-,10+,14?,15?,16?,17?,18+,19?,20-,21+,22?;/m00./s1
InChIKeyZJTXEOOIVBYQSF-MQKDXWNCSA-N
MW1291.30 g/mol
LogP4.97
Rot. Bonds25

About CID 158520033

CID 158520033 (PubChem CID 158520033) has the molecular formula C46H70ArB4F3N7O21P2S and a molecular weight of 1291.30 g/mol.

Molecular Properties

Compound NameCID 158520033
PubChem CID158520033
Molecular FormulaC46H70ArB4F3N7O21P2S
Molecular Weight1291.30 g/mol
Exact Mass1291.38
IUPAC Name—
SMILESCC[C@H](C)C1OC(S)C(O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])[C@@H](C)[C@@H]1P[B]B=O.[Ar].[H]/N=C(/OC1OC([C@@H](C)CC)[C@@H](P[B]B=O)[C@H](C)C1O[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-])C(F)(F)F
InChIInChI=1S/C24H35B2F3N4O11P.C22H35B2N3O10PS.Ar/c1-7-9(2)16-20(45-26-25-37)10(3)17(22(42-16)44-23(30)24(27,28)29)43-21-15(32-33-31)19(40-13(6)36)18(39-12(5)35)14(41-21)8-38-11(4)34;1-7-9(2)16-20(38-24-23-31)10(3)17(22(39)37-16)36-21-15(26-27-25)19(34-13(6)30)18(33-12(5)29)14(35-21)8-32-11(4)28;/h9-10,14-22,30,45H,7-8H2,1-6H3;9-10,14-22,38-39H,7-8H2,1-6H3;/b30-23+;;/t2*9-,10+,14?,15?,16?,17?,18+,19?,20-,21+,22?;/m00./s1
InChIKeyZJTXEOOIVBYQSF-MQKDXWNCSA-N
XLogP4.97
TPSA377.92 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.30
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Related Compounds

CID 90352396
CID 90352396
[(2R,3S,4R,5R,6R)-4,6-diacetyloxy-5-azido-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12821207
[(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 91119858
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-carbamoyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 56615439
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate
CID 76764654
[(2S,3S,6R)-5-acetyloxy-3-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 89115405
[(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate;molecular iodine;hydroiodide
CID 159519402
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl] 2,2,2-trichloroacetate
CID 102460148
[(3R,4S)-4,5-diacetyloxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 90079090
methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate
CID 91013915

Frequently Asked Questions

What is the IUPAC name of CID 158520033?
The IUPAC name of CID 158520033 (CID 158520033) is not available.
What is the SMILES notation for CID 158520033?
The canonical SMILES for CID 158520033 is CC[C@H](C)C1OC(S)C(O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])[C@@H](C)[C@@H]1P[B]B=O.[Ar].[H]/N=C(/OC1OC([C@@H](C)CC)[C@@H](P[B]B=O)[C@H](C)C1O[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-])C(F)(F)F.
What is the InChIKey of CID 158520033?
The InChIKey is ZJTXEOOIVBYQSF-MQKDXWNCSA-N. The full InChI is InChI=1S/C24H35B2F3N4O11P.C22H35B2N3O10PS.Ar/c1-7-9(2)16-20(45-26-25-37)10(3)17(22(42-16)44-23(30)24(27,28)29)43-21-15(32-33-31)19(40-13(6)36)18(39-12(5)35)14(41-21)8-38-11(4)34;1-7-9(2)16-20(38-24-23-31)10(3)17(22(39)37-16)36-21-15(26-27-25)19(34-13(6)30)18(33-12(5)29)14(35-21)8-32-11(4)28;/h9-10,14-22,30,45H,7-8H2,1-6H3;9-10,14-22,38-39H,7-8H2,1-6H3;/b30-23+;;/t2*9-,10+,14?,15?,16?,17?,18+,19?,20-,21+,22?;/m00./s1.
What are the key properties of CID 158520033?
CID 158520033 has a molecular weight of 1291.30 g/mol, XLogP of 4.97, 25 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158520033 is sourced from PubChem (CID 158520033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).