[(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate

C54H63NO15 — CID 118424547

About [(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate

[(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate (PubChem CID 118424547) has the molecular formula C54H63NO15 and a molecular weight of 966.09 g/mol. Its IUPAC name is [(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate
• PubChem CID: 118424547
• Molecular Formula: C54H63NO15
• Molecular Weight: 966.09 g/mol
• Exact Mass: 965.42
• IUPAC Name: [(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate
• SMILES: C=CCOC(=O)NC1C(O)[C@@H](O)[C@H](COC(=O)c2ccccc2)O[C@H]1O[C@@H]1CC(C(=O)OC)CC(C=C)[C@H]1OC1O[C@@H](C)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C54H63NO15/c1-5-27-62-54(60)55-43-45(57)44(56)42(33-66-51(59)39-25-17-10-18-26-39)69-52(43)68-41-29-40(50(58)61-4)28-38(6-2)47(41)70-53-49(65-32-37-23-15-9-16-24-37)48(64-31-36-21-13-8-14-22-36)46(34(3)67-53)63-30-35-19-11-7-12-20-35/h5-26,34,38,40-49,52-53,56-57H,1-2,27-33H2,3-4H3,(H,55,60)/t34-,38?,40?,41+,42-,43?,44-,45?,46-,47+,48?,49-,52+,53?/m0/s1
• InChIKey: CLZAPILKVFSJHV-ZBDFYSHOSA-N
• XLogP: 6.23
• TPSA: 196.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.09
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate?

The IUPAC name of [(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate (CID 118424547) is [(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate is C=CCOC(=O)NC1C(O)[C@@H](O)[C@H](COC(=O)c2ccccc2)O[C@H]1O[C@@H]1CC(C(=O)OC)CC(C=C)[C@H]1OC1O[C@@H](C)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate?

The InChIKey is CLZAPILKVFSJHV-ZBDFYSHOSA-N. The full InChI is InChI=1S/C54H63NO15/c1-5-27-62-54(60)55-43-45(57)44(56)42(33-66-51(59)39-25-17-10-18-26-39)69-52(43)68-41-29-40(50(58)61-4)28-38(6-2)47(41)70-53-49(65-32-37-23-15-9-16-24-37)48(64-31-36-21-13-8-14-22-36)46(34(3)67-53)63-30-35-19-11-7-12-20-35/h5-26,34,38,40-49,52-53,56-57H,1-2,27-33H2,3-4H3,(H,55,60)/t34-,38?,40?,41+,42-,43?,44-,45?,46-,47+,48?,49-,52+,53?/m0/s1.

What are the key properties of [(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate?

[(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate has a molecular weight of 966.09 g/mol, XLogP of 6.23, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 118424547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).