[(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate

C27H38N10O14 — CID 174137642

IUPAC[(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
SMILESCC(=O)OC1C(O)[C@H](O[C@H]2OC([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2N=[N+]=[N-])C(N=[N+]=[N-])C[C@H]1NC(=O)[C@H](CCN=[N+]=[N-])OC(C)=O
InChIInChI=1S/C27H38N10O14/c1-10(45-11(2)38)21-25(49-15(6)42)24(48-14(5)41)19(34-37-30)27(50-21)51-23-17(33-36-29)9-16(22(20(23)43)47-13(4)40)32-26(44)18(46-12(3)39)7-8-31-35-28/h10,16-25,27,43H,7-9H2,1-6H3,(H,32,44)/t10-,16-,17?,18+,19+,20?,21?,22?,23-,24?,25-,27-/m1/s1
InChIKeyGAQVIYFLEXQKPW-OWELOMCZSA-N
MW726.66 g/mol
LogP1.08
Rot. Bonds15

About [(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate

[(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate (PubChem CID 174137642) has the molecular formula C27H38N10O14 and a molecular weight of 726.66 g/mol. Its IUPAC name is [(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
PubChem CID174137642
Molecular FormulaC27H38N10O14
Molecular Weight726.66 g/mol
Exact Mass726.26
IUPAC Name[(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
SMILESCC(=O)OC1C(O)[C@H](O[C@H]2OC([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2N=[N+]=[N-])C(N=[N+]=[N-])C[C@H]1NC(=O)[C@H](CCN=[N+]=[N-])OC(C)=O
InChIInChI=1S/C27H38N10O14/c1-10(45-11(2)38)21-25(49-15(6)42)24(48-14(5)41)19(34-37-30)27(50-21)51-23-17(33-36-29)9-16(22(20(23)43)47-13(4)40)32-26(44)18(46-12(3)39)7-8-31-35-28/h10,16-25,27,43H,7-9H2,1-6H3,(H,32,44)/t10-,16-,17?,18+,19+,20?,21?,22?,23-,24?,25-,27-/m1/s1
InChIKeyGAQVIYFLEXQKPW-OWELOMCZSA-N
XLogP1.08
TPSA345.57 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.66
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate with MolForge

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Related Compounds

[(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate
CID 174076993
(2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide
CID 118566220
(2S)-4-azido-N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide
CID 71017325
[(2R,3R,4R,5R,6R)-4-acetyloxy-5-azido-6-[(1R,2R,3S,4R,6S)-4-azido-2,3-dihydroxy-6-[[(2S)-2-phenylmethoxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-2-(azidomethyl)oxan-3-yl] acetate
CID 16681376
[(1S,2S,3R,4S,6R)-2-acetyloxy-6-azido-3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-4-[[(2S)-2-phenylmethoxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl] acetate
CID 16681377
[(1S,2S,3R,4S,6R)-2-acetyloxy-4-azido-3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-6-[[(2S)-2-phenylmethoxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl] acetate
CID 16681237
[(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,4R,5R,6R)-4-acetyloxy-6-[(1R,2S,3S,4R,5S,6S)-5-acetyloxy-2,4-diazido-3,6-dihydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate
CID 102321964
[(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate
CID 174076922
[(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate
CID 126679567
[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate?
The IUPAC name of [(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate (CID 174137642) is [(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate.
What is the SMILES notation for [(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate?
The canonical SMILES for [(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate is CC(=O)OC1C(O)[C@H](O[C@H]2OC([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2N=[N+]=[N-])C(N=[N+]=[N-])C[C@H]1NC(=O)[C@H](CCN=[N+]=[N-])OC(C)=O.
What is the InChIKey of [(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate?
The InChIKey is GAQVIYFLEXQKPW-OWELOMCZSA-N. The full InChI is InChI=1S/C27H38N10O14/c1-10(45-11(2)38)21-25(49-15(6)42)24(48-14(5)41)19(34-37-30)27(50-21)51-23-17(33-36-29)9-16(22(20(23)43)47-13(4)40)32-26(44)18(46-12(3)39)7-8-31-35-28/h10,16-25,27,43H,7-9H2,1-6H3,(H,32,44)/t10-,16-,17?,18+,19+,20?,21?,22?,23-,24?,25-,27-/m1/s1.
What are the key properties of [(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate?
[(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate has a molecular weight of 726.66 g/mol, XLogP of 1.08, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate is sourced from PubChem (CID 174137642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).