[(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

C35H43N11O12 — CID 16681376

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2NC(=O)[C@H](CCNC(=O)OCc2ccccc2)OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C35H43N11O12/c1-19(47)55-31-26(16-40-44-36)57-34(27(43-46-38)32(31)56-20(2)48)58-30-24(15-23(42-45-37)28(49)29(30)50)41-33(51)25(53-17-21-9-5-3-6-10-21)13-14-39-35(52)54-18-22-11-7-4-8-12-22/h3-12,23-32,34,49-50H,13-18H2,1-2H3,(H,39,52)(H,41,51)/t23-,24+,25+,26-,27-,28+,29-,30-,31-,32-,34-/m1/s1
InChIKeyBSHJPURYIPZYJK-RSLNVMNLSA-N
MW809.79 g/mol
LogP3.14
Rot. Bonds18

About [(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

[(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 (PubChem CID 16681376) has the molecular formula C35H43N11O12 and a molecular weight of 809.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID16681376
Molecular FormulaC35H43N11O12
Molecular Weight809.79 g/mol
Exact Mass809.31
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2NC(=O)[C@H](CCNC(=O)OCc2ccccc2)OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C35H43N11O12/c1-19(47)55-31-26(16-40-44-36)57-34(27(43-46-38)32(31)56-20(2)48)58-30-24(15-23(42-45-37)28(49)29(30)50)41-33(51)25(53-17-21-9-5-3-6-10-21)13-14-39-35(52)54-18-22-11-7-4-8-12-22/h3-12,23-32,34,49-50H,13-18H2,1-2H3,(H,39,52)(H,41,51)/t23-,24+,25+,26-,27-,28+,29-,30-,31-,32-,34-/m1/s1
InChIKeyBSHJPURYIPZYJK-RSLNVMNLSA-N
XLogP3.14
TPSA334.46 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.79
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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 [(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 with MolForge

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Related Compounds

[(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
[(3S,4R,6S)-3,4-diacetyloxy-6-[(1R,2S,4R)-3-acetyloxy-4-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 89191268
[(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-ethyl-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-3-[(2S,3R,4R,5S,6R)-6-(azidomethyl)-5-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-methylcyclohexyl] acetate
CID 58520918
benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate
CID 101399075
[(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
[(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
[(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
(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol
CID 11445417
[(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
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 134822669

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2NC(=O)[C@H](CCNC(=O)OCc2ccccc2)OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is BSHJPURYIPZYJK-RSLNVMNLSA-N. The full InChI is InChI=1S/C35H43N11O12/c1-19(47)55-31-26(16-40-44-36)57-34(27(43-46-38)32(31)56-20(2)48)58-30-24(15-23(42-45-37)28(49)29(30)50)41-33(51)25(53-17-21-9-5-3-6-10-21)13-14-39-35(52)54-18-22-11-7-4-8-12-22/h3-12,23-32,34,49-50H,13-18H2,1-2H3,(H,39,52)(H,41,51)/t23-,24+,25+,26-,27-,28+,29-,30-,31-,32-,34-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 809.79 g/mol, XLogP of 3.14, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 16681376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).