CID 59036293

C16H28Ac2BN4O7S — CID 59036293

IUPAC—
SMILES[Ac].[Ac].[H]/N=C(\C)O[C@@H]1OC(C)[C@H](O[C@@H]2OC(CC)[C@H](OS[B][3H])[C@H](O)C2N=[N+]=[N-])[C@@H](C)C1O
InChIInChI=1S/C16H28BN4O7S.2Ac/c1-5-9-14(28-29-17)12(23)10(20-21-19)15(26-9)27-13-6(2)11(22)16(24-7(13)3)25-8(4)18;;/h6-7,9-18,22-23H,5H2,1-4H3;;/b18-8+;;/t6-,7?,9?,10?,11?,12+,13+,14-,15-,16-;;/m0../s1/i17T;;
InChIKeyFQZVWDOSYXAQQH-ODBDGBJMSA-N
MW887.31 g/mol
LogP1.15
Rot. Bonds8

About CID 59036293

CID 59036293 (PubChem CID 59036293) has the molecular formula C16H28Ac2BN4O7S and a molecular weight of 887.31 g/mol.

Molecular Properties

Compound NameCID 59036293
PubChem CID59036293
Molecular FormulaC16H28Ac2BN4O7S
Molecular Weight887.31 g/mol
Exact Mass887.24
IUPAC Name—
SMILES[Ac].[Ac].[H]/N=C(\C)O[C@@H]1OC(C)[C@H](O[C@@H]2OC(CC)[C@H](OS[B][3H])[C@H](O)C2N=[N+]=[N-])[C@@H](C)C1O
InChIInChI=1S/C16H28BN4O7S.2Ac/c1-5-9-14(28-29-17)12(23)10(20-21-19)15(26-9)27-13-6(2)11(22)16(24-7(13)3)25-8(4)18;;/h6-7,9-18,22-23H,5H2,1-4H3;;/b18-8+;;/t6-,7?,9?,10?,11?,12+,13+,14-,15-,16-;;/m0../s1/i17T;;
InChIKeyFQZVWDOSYXAQQH-ODBDGBJMSA-N
XLogP1.15
TPSA159.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500887.31
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 59036288
CID 59036288
(3R,4R)-3-[(2S,4S,5R)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-2,4,5,6-tetramethyloxane
CID 59979643
(3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 118944847
actinium;(3R,4R,6S)-5-azido-3-[(2S,4R,5R)-5-[(2S,4S,5R)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxan-4-ol
CID 59036297
(2S,4R,5R)-6-ethyl-2-[(3S,6R)-2-ethyl-6-[(3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-6-[(3S,6R)-2-ethyl-6-[(2S,3S,6R)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4-hydroxy-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-3-ol
CID 59044690
(3S,4R,6S)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 158492021
[(2S,3S,5R)-2-[(3R,5S,6S)-5-acetyloxy-6-ethanimidoyloxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 90723774
[(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 146034396
[(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 123644013
actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 59042947
(2S,3S,4R,5R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4R,5S,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-ethyl-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol
CID 167547814
(3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid
CID 89289541

Frequently Asked Questions

What is the IUPAC name of CID 59036293?
The IUPAC name of CID 59036293 (CID 59036293) is not available.
What is the SMILES notation for CID 59036293?
The canonical SMILES for CID 59036293 is [Ac].[Ac].[H]/N=C(\C)O[C@@H]1OC(C)[C@H](O[C@@H]2OC(CC)[C@H](OS[B][3H])[C@H](O)C2N=[N+]=[N-])[C@@H](C)C1O.
What is the InChIKey of CID 59036293?
The InChIKey is FQZVWDOSYXAQQH-ODBDGBJMSA-N. The full InChI is InChI=1S/C16H28BN4O7S.2Ac/c1-5-9-14(28-29-17)12(23)10(20-21-19)15(26-9)27-13-6(2)11(22)16(24-7(13)3)25-8(4)18;;/h6-7,9-18,22-23H,5H2,1-4H3;;/b18-8+;;/t6-,7?,9?,10?,11?,12+,13+,14-,15-,16-;;/m0../s1/i17T;;.
What are the key properties of CID 59036293?
CID 59036293 has a molecular weight of 887.31 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59036293 is sourced from PubChem (CID 59036293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).