[(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

C66H86N6O24 — CID 58520918

About [(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

[(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 (PubChem CID 58520918) has the molecular formula C66H86N6O24 and a molecular weight of 1347.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 58520918
• Molecular Formula: C66H86N6O24
• Molecular Weight: 1347.43 g/mol
• Exact Mass: 1346.57
• IUPAC Name: [(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
• SMILES: CC[C@@H]1O[C@H](O[C@H]2[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](CC(=O)[C@H](CCNC(=O)OCc4ccccc4)OC(C)=O)C[C@H](C)[C@H]3O[C@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](C)[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2CC)[C@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C66H86N6O24/c1-10-47-56(88-39(7)75)58(89-40(8)76)52(71-66(82)85-34-44-25-19-14-20-26-44)62(91-47)95-57-48(11-2)92-63(60(57)90-41(9)77)96-59-54(94-61-51(36(4)53(79)50(93-61)31-69-72-67)70-65(81)84-33-43-23-17-13-18-24-43)35(3)29-45(55(59)87-38(6)74)30-46(78)49(86-37(5)73)27-28-68-64(80)83-32-42-21-15-12-16-22-42/h12-26,35-36,45,47-63,79H,10-11,27-34H2,1-9H3,(H,68,80)(H,70,81)(H,71,82)/t35-,36+,45-,47-,48+,49-,50+,51+,52+,53-,54+,55-,56+,57+,58+,59-,60+,61+,62+,63-/m0/s1
• InChIKey: RCNOAAONBJARPH-SOYMEQDCSA-N
• XLogP: 6.62
• TPSA: 387.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.43
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC[C@@H]1O[C@H](O[C@H]2[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](CC(=O)[C@H](CCNC(=O)OCc4ccccc4)OC(C)=O)C[C@H](C)[C@H]3O[C@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](C)[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2CC)[C@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(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?

The InChIKey is RCNOAAONBJARPH-SOYMEQDCSA-N. The full InChI is InChI=1S/C66H86N6O24/c1-10-47-56(88-39(7)75)58(89-40(8)76)52(71-66(82)85-34-44-25-19-14-20-26-44)62(91-47)95-57-48(11-2)92-63(60(57)90-41(9)77)96-59-54(94-61-51(36(4)53(79)50(93-61)31-69-72-67)70-65(81)84-33-43-23-17-13-18-24-43)35(3)29-45(55(59)87-38(6)74)30-46(78)49(86-37(5)73)27-28-68-64(80)83-32-42-21-15-12-16-22-42/h12-26,35-36,45,47-63,79H,10-11,27-34H2,1-9H3,(H,68,80)(H,70,81)(H,71,82)/t35-,36+,45-,47-,48+,49-,50+,51+,52+,53-,54+,55-,56+,57+,58+,59-,60+,61+,62+,63-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1347.43 g/mol, XLogP of 6.62, 29 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 58520918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).