[(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate

C41H49N19O15 — CID 58058486

IUPAC[(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate
SMILESC#Cc1ccc(NC(=O)[C@H]2O[C@@H](O[C@@H]3[C@H](OC(C)=O)[C@H](N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3OC(CN=[N+]=[N-])[C@@H](C)[C@H](C)[C@@H]3N=[N+]=[N-])[C@H](OC(C)=O)C2O[C@H]2O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])cc1
InChIInChI=1S/C41H49N19O15/c1-8-22-9-11-23(12-10-22)50-38(65)36-35(73-40-29(54-60-47)33(68-20(6)63)32(67-19(5)62)27(71-40)15-49-56-43)37(69-21(7)64)41(75-36)74-34-30(66-18(4)61)24(51-57-44)13-25(52-58-45)31(34)72-39-28(53-59-46)17(3)16(2)26(70-39)14-48-55-42/h1,9-12,16-17,24-37,39-41H,13-15H2,2-7H3,(H,50,65)/t16-,17-,24+,25?,26?,27-,28-,29?,30+,31+,32+,33?,34+,35?,36-,37+,39+,40+,41+/m0/s1
InChIKeyDLPSSFXXMQAFMD-QBGNMFPOSA-N
MW1047.96 g/mol
LogP5.68
Rot. Bonds20

About [(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate

[(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate (PubChem CID 58058486) has the molecular formula C41H49N19O15 and a molecular weight of 1047.96 g/mol. Its IUPAC name is [(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate
PubChem CID58058486
Molecular FormulaC41H49N19O15
Molecular Weight1047.96 g/mol
Exact Mass1047.37
IUPAC Name[(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate
SMILESC#Cc1ccc(NC(=O)[C@H]2O[C@@H](O[C@@H]3[C@H](OC(C)=O)[C@H](N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3OC(CN=[N+]=[N-])[C@@H](C)[C@H](C)[C@@H]3N=[N+]=[N-])[C@H](OC(C)=O)C2O[C@H]2O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])cc1
InChIInChI=1S/C41H49N19O15/c1-8-22-9-11-23(12-10-22)50-38(65)36-35(73-40-29(54-60-47)33(68-20(6)63)32(67-19(5)62)27(71-40)15-49-56-43)37(69-21(7)64)41(75-36)74-34-30(66-18(4)61)24(51-57-44)13-25(52-58-45)31(34)72-39-28(53-59-46)17(3)16(2)26(70-39)14-48-55-42/h1,9-12,16-17,24-37,39-41H,13-15H2,2-7H3,(H,50,65)/t16-,17-,24+,25?,26?,27-,28-,29?,30+,31+,32+,33?,34+,35?,36-,37+,39+,40+,41+/m0/s1
InChIKeyDLPSSFXXMQAFMD-QBGNMFPOSA-N
XLogP5.68
TPSA482.24 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.96
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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 [(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate with MolForge

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Related Compounds

[(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
[2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate
CID 167599081
[(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
CID 158246548
CID 158246548
[(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
[(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
[(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
[6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate
CID 167614723
[(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate
CID 167542676
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate?
The IUPAC name of [(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate (CID 58058486) is [(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate.
What is the SMILES notation for [(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate?
The canonical SMILES for [(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate is C#Cc1ccc(NC(=O)[C@H]2O[C@@H](O[C@@H]3[C@H](OC(C)=O)[C@H](N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3OC(CN=[N+]=[N-])[C@@H](C)[C@H](C)[C@@H]3N=[N+]=[N-])[C@H](OC(C)=O)C2O[C@H]2O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])cc1.
What is the InChIKey of [(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate?
The InChIKey is DLPSSFXXMQAFMD-QBGNMFPOSA-N. The full InChI is InChI=1S/C41H49N19O15/c1-8-22-9-11-23(12-10-22)50-38(65)36-35(73-40-29(54-60-47)33(68-20(6)63)32(67-19(5)62)27(71-40)15-49-56-43)37(69-21(7)64)41(75-36)74-34-30(66-18(4)61)24(51-57-44)13-25(52-58-45)31(34)72-39-28(53-59-46)17(3)16(2)26(70-39)14-48-55-42/h1,9-12,16-17,24-37,39-41H,13-15H2,2-7H3,(H,50,65)/t16-,17-,24+,25?,26?,27-,28-,29?,30+,31+,32+,33?,34+,35?,36-,37+,39+,40+,41+/m0/s1.
What are the key properties of [(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate?
[(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate has a molecular weight of 1047.96 g/mol, XLogP of 5.68, 20 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6R)-2-[(2R,3R,5S)-3-acetyloxy-4-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-[(4-ethynylphenyl)carbamoyl]oxolan-2-yl]oxy-4,6-diazido-3-[(2R,3S,4S,5S)-3-azido-6-(azidomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexyl] acetate is sourced from PubChem (CID 58058486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).