CID 158246548

C59H77B2N21O26 — CID 158246548

IUPAC—
SMILESC.C.CC(=O)OCC1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3C(OC(C)=O)C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3OC(CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)C3N=[N+]=[N-])C(OC(C)=O)[C@H]2O[C@H]2O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1N=[N+]=[N-].[B].[B].[H][2H].[H][2H]
InChIInChI=1S/C57H65N21O26.2CH4.2B.2H2/c1-23(79)88-21-36-38(69-76-62)46(100-52(86)30-14-10-8-11-15-30)51(101-53(87)31-16-12-9-13-17-31)56(98-36)89-22-37-45(103-55-40(71-78-64)48(94-28(6)84)44(92-26(4)82)35(97-55)20-66-73-59)50(95-29(7)85)57(99-37)104-49-41(90-24(2)80)32(67-74-60)18-33(68-75-61)42(49)102-54-39(70-77-63)47(93-27(5)83)43(91-25(3)81)34(96-54)19-65-72-58;;;;;;/h8-17,32-51,54-57H,18-22H2,1-7H3;2*1H4;;;2*1H/t32?,33?,34?,35-,36?,37+,38+,39?,40?,41?,42+,43+,44+,45-,46-,47+,48?,49+,50?,51?,54+,55+,56+,57-;;;;;;/m0....../s1/i;;;;;2*1+1
InChIKeyGDFSAPIVACIKCQ-HULCBRHLSA-N
MW1520.02 g/mol
LogP7.08
Rot. Bonds30

About CID 158246548

CID 158246548 (PubChem CID 158246548) has the molecular formula C59H77B2N21O26 and a molecular weight of 1520.02 g/mol.

Molecular Properties

Compound NameCID 158246548
PubChem CID158246548
Molecular FormulaC59H77B2N21O26
Molecular Weight1520.02 g/mol
Exact Mass1519.57
IUPAC Name—
SMILESC.C.CC(=O)OCC1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3C(OC(C)=O)C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3OC(CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)C3N=[N+]=[N-])C(OC(C)=O)[C@H]2O[C@H]2O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1N=[N+]=[N-].[B].[B].[H][2H].[H][2H]
InChIInChI=1S/C57H65N21O26.2CH4.2B.2H2/c1-23(79)88-21-36-38(69-76-62)46(100-52(86)30-14-10-8-11-15-30)51(101-53(87)31-16-12-9-13-17-31)56(98-36)89-22-37-45(103-55-40(71-78-64)48(94-28(6)84)44(92-26(4)82)35(97-55)20-66-73-59)50(95-29(7)85)57(99-37)104-49-41(90-24(2)80)32(67-74-60)18-33(68-75-61)42(49)102-54-39(70-77-63)47(93-27(5)83)43(91-25(3)81)34(96-54)19-65-72-58;;;;;;/h8-17,32-51,54-57H,18-22H2,1-7H3;2*1H4;;;2*1H/t32?,33?,34?,35-,36?,37+,38+,39?,40?,41?,42+,43+,44+,45-,46-,47+,48?,49+,50?,51?,54+,55+,56+,57-;;;;;;/m0....../s1/i;;;;;2*1+1
InChIKeyGDFSAPIVACIKCQ-HULCBRHLSA-N
XLogP7.08
TPSA651.86 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001520.02
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

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

[(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate
CID 89126448
[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate
CID 11434805
[(3R,6R)-6-[[(2R,5S)-4-acetyloxy-5-[(2R,5R)-6-acetyloxy-5-azido-2-[(2R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohex-3-en-1-yl]oxy-3-[(2R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-5-amino-2-(azidomethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 89156049
[(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 135016662
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 102318487
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 53376814
[(3S,4R,5R,6S)-3-[(2S,3R,4S,5R)-5-acetyloxy-6-(acetyloxymethyl)-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 72548906
[(2R,3R,4S,5S)-4-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-methoxyoxolan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 57380903
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 132514488
[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3R,4R)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2R,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
CID 59010949
[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
CID 89003220
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 11181802

Frequently Asked Questions

What is the IUPAC name of CID 158246548?
The IUPAC name of CID 158246548 (CID 158246548) is not available.
What is the SMILES notation for CID 158246548?
The canonical SMILES for CID 158246548 is C.C.CC(=O)OCC1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3C(OC(C)=O)C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3OC(CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)C3N=[N+]=[N-])C(OC(C)=O)[C@H]2O[C@H]2O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1N=[N+]=[N-].[B].[B].[H][2H].[H][2H].
What is the InChIKey of CID 158246548?
The InChIKey is GDFSAPIVACIKCQ-HULCBRHLSA-N. The full InChI is InChI=1S/C57H65N21O26.2CH4.2B.2H2/c1-23(79)88-21-36-38(69-76-62)46(100-52(86)30-14-10-8-11-15-30)51(101-53(87)31-16-12-9-13-17-31)56(98-36)89-22-37-45(103-55-40(71-78-64)48(94-28(6)84)44(92-26(4)82)35(97-55)20-66-73-59)50(95-29(7)85)57(99-37)104-49-41(90-24(2)80)32(67-74-60)18-33(68-75-61)42(49)102-54-39(70-77-63)47(93-27(5)83)43(91-25(3)81)34(96-54)19-65-72-58;;;;;;/h8-17,32-51,54-57H,18-22H2,1-7H3;2*1H4;;;2*1H/t32?,33?,34?,35-,36?,37+,38+,39?,40?,41?,42+,43+,44+,45-,46-,47+,48?,49+,50?,51?,54+,55+,56+,57-;;;;;;/m0....../s1/i;;;;;2*1+1.
What are the key properties of CID 158246548?
CID 158246548 has a molecular weight of 1520.02 g/mol, XLogP of 7.08, 30 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158246548 is sourced from PubChem (CID 158246548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).