[(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

C39H47N11O14 — CID 16681377

About [(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

[(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 (PubChem CID 16681377) has the molecular formula C39H47N11O14 and a molecular weight of 893.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 16681377
• Molecular Formula: C39H47N11O14
• Molecular Weight: 893.87 g/mol
• Exact Mass: 893.33
• IUPAC Name: [(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
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@H](NC(=O)[C@H](CCNC(=O)OCc2ccccc2)OCc2ccccc2)[C@H]1O[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C39H47N11O14/c1-21(51)59-33-28(46-49-41)17-27(45-37(55)29(57-19-25-11-7-5-8-12-25)15-16-43-39(56)58-20-26-13-9-6-10-14-26)32(36(33)62-24(4)54)64-38-31(47-50-42)35(61-23(3)53)34(60-22(2)52)30(63-38)18-44-48-40/h5-14,27-36,38H,15-20H2,1-4H3,(H,43,56)(H,45,55)/t27-,28+,29-,30+,31+,32+,33-,34+,35+,36-,38+/m0/s1
• InChIKey: NZLTZVJGJNDQNC-WMMDMUBVSA-N
• XLogP: 4.28
• TPSA: 346.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.87
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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,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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

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

What is the InChIKey of [(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?

The InChIKey is NZLTZVJGJNDQNC-WMMDMUBVSA-N. The full InChI is InChI=1S/C39H47N11O14/c1-21(51)59-33-28(46-49-41)17-27(45-37(55)29(57-19-25-11-7-5-8-12-25)15-16-43-39(56)58-20-26-13-9-6-10-14-26)32(36(33)62-24(4)54)64-38-31(47-50-42)35(61-23(3)53)34(60-22(2)52)30(63-38)18-44-48-40/h5-14,27-36,38H,15-20H2,1-4H3,(H,43,56)(H,45,55)/t27-,28+,29-,30+,31+,32+,33-,34+,35+,36-,38+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 893.87 g/mol, XLogP of 4.28, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 16681377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).