methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate

C38H47N3O14 — CID 101228849

About methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate (PubChem CID 101228849) has the molecular formula C38H47N3O14 and a molecular weight of 769.80 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate
• PubChem CID: 101228849
• Molecular Formula: C38H47N3O14
• Molecular Weight: 769.80 g/mol
• Exact Mass: 769.31
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate
• SMILES: C=CCCCO[C@@H]1O[C@H](C(=O)OC)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1OC(=O)OCC=C
• InChI: InChI=1S/C38H47N3O14/c1-5-7-14-20-47-37-34(55-38(45)48-19-6-2)31(51-22-26-17-12-9-13-18-26)32(33(54-37)35(44)46-4)53-36-28(40-41-39)30(50-21-25-15-10-8-11-16-25)29(43)27(52-36)23-49-24(3)42/h5-6,8-13,15-18,27-34,36-37,43H,1-2,7,14,19-23H2,3-4H3/t27-,28-,29-,30-,31+,32+,33+,34-,36-,37-/m1/s1
• InChIKey: WAVGUFQVSYQEPE-IKVMPISPSA-N
• XLogP: 4.46
• TPSA: 212.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.80
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate (CID 101228849) is methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate is C=CCCCO[C@@H]1O[C@H](C(=O)OC)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1OC(=O)OCC=C.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate?

The InChIKey is WAVGUFQVSYQEPE-IKVMPISPSA-N. The full InChI is InChI=1S/C38H47N3O14/c1-5-7-14-20-47-37-34(55-38(45)48-19-6-2)31(51-22-26-17-12-9-13-18-26)32(33(54-37)35(44)46-4)53-36-28(40-41-39)30(50-21-25-15-10-8-11-16-25)29(43)27(52-36)23-49-24(3)42/h5-6,8-13,15-18,27-34,36-37,43H,1-2,7,14,19-23H2,3-4H3/t27-,28-,29-,30-,31+,32+,33+,34-,36-,37-/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate has a molecular weight of 769.80 g/mol, XLogP of 4.46, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate is sourced from PubChem (CID 101228849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).