trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate

C49H62N4O13 — CID 160761260

About trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate

trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate (PubChem CID 160761260) has the molecular formula C49H62N4O13 and a molecular weight of 917.06 g/mol. Its IUPAC name is trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate
• PubChem CID: 160761260
• Molecular Formula: C49H62N4O13
• Molecular Weight: 917.06 g/mol
• Exact Mass: 916.44
• IUPAC Name: trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate
• SMILES: [3H]CCOC[C@@H]1O[C@@H](O[C@@H]2CC(C(=O)OC)CC(n3cc(-c4ccccc4)nn3)[C@H]2O[C@@H]2OC(C)[C@@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)C(NC(=O)OCC=C)C(O)[C@H]1O
• InChI: InChI=1S/C49H62N4O13/c1-6-23-60-49(57)50-40-42(55)41(54)39(29-59-7-2)65-47(40)64-38-25-35(46(56)58-5)24-37(53-26-36(51-52-53)34-21-15-10-16-22-34)44(38)66-48-45(62-28-33-19-13-9-14-20-33)43(30(3)31(4)63-48)61-27-32-17-11-8-12-18-32/h6,8-22,26,30-31,35,37-45,47-48,54-55H,1,7,23-25,27-29H2,2-5H3,(H,50,57)/t30-,31?,35?,37?,38-,39+,40?,41+,42?,43+,44-,45?,47-,48+/m1/s1/i2T
• InChIKey: RYCGCNVFUKVRIS-FZFXQNFJSA-N
• XLogP: 5.16
• TPSA: 200.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.06
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate?

The IUPAC name of trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate (CID 160761260) is trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate.

What is the SMILES notation for trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate?

The canonical SMILES for trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate is [3H]CCOC[C@@H]1O[C@@H](O[C@@H]2CC(C(=O)OC)CC(n3cc(-c4ccccc4)nn3)[C@H]2O[C@@H]2OC(C)[C@@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)C(NC(=O)OCC=C)C(O)[C@H]1O.

What is the InChIKey of trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate?

The InChIKey is RYCGCNVFUKVRIS-FZFXQNFJSA-N. The full InChI is InChI=1S/C49H62N4O13/c1-6-23-60-49(57)50-40-42(55)41(54)39(29-59-7-2)65-47(40)64-38-25-35(46(56)58-5)24-37(53-26-36(51-52-53)34-21-15-10-16-22-34)44(38)66-48-45(62-28-33-19-13-9-14-20-33)43(30(3)31(4)63-48)61-27-32-17-11-8-12-18-32/h6,8-22,26,30-31,35,37-45,47-48,54-55H,1,7,23-25,27-29H2,2-5H3,(H,50,57)/t30-,31?,35?,37?,38-,39+,40?,41+,42?,43+,44-,45?,47-,48+/m1/s1/i2T.

What are the key properties of trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate?

trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 917.06 g/mol, XLogP of 5.16, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 160761260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).