[(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate

C67H61N3O19 — CID 58036132

About [(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate

[(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate (PubChem CID 58036132) has the molecular formula C67H61N3O19 and a molecular weight of 1212.23 g/mol. Its IUPAC name is [(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate
• PubChem CID: 58036132
• Molecular Formula: C67H61N3O19
• Molecular Weight: 1212.23 g/mol
• Exact Mass: 1211.39
• IUPAC Name: [(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate
• SMILES: CO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC2OC(COC(=O)c3ccccc3)C(O[C@H]3OC(COC(=O)c4ccccc4)[C@@H](O)C(C)[C@@H]3N3C(=O)c4ccccc4C3=O)[C@H](C)[C@H]2N2C(=O)c3ccccc3C2=O)C(C)[C@@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C67H61N3O19/c1-35-50(68-56(72)41-26-14-15-27-42(41)57(68)73)66(85-47(53(35)71)32-82-62(78)38-20-8-5-9-21-38)88-55-37(3)52(70-60(76)45-30-18-19-31-46(45)61(70)77)67(87-49(55)34-84-64(80)40-24-12-7-13-25-40)89-54-36(2)51(69-58(74)43-28-16-17-29-44(43)59(69)75)65(81-4)86-48(54)33-83-63(79)39-22-10-6-11-23-39/h5-31,35-37,47-55,65-67,71H,32-34H2,1-4H3/t35?,36?,37-,47?,48?,49?,50+,51+,52-,53+,54+,55?,65+,66-,67?/m1/s1
• InChIKey: RKYARKSAAODUMV-JLXMYVNSSA-N
• XLogP: 6.41
• TPSA: 266.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.23
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate?

The IUPAC name of [(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate (CID 58036132) is [(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate?

The canonical SMILES for [(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate is CO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC2OC(COC(=O)c3ccccc3)C(O[C@H]3OC(COC(=O)c4ccccc4)[C@@H](O)C(C)[C@@H]3N3C(=O)c4ccccc4C3=O)[C@H](C)[C@H]2N2C(=O)c3ccccc3C2=O)C(C)[C@@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate?

The InChIKey is RKYARKSAAODUMV-JLXMYVNSSA-N. The full InChI is InChI=1S/C67H61N3O19/c1-35-50(68-56(72)41-26-14-15-27-42(41)57(68)73)66(85-47(53(35)71)32-82-62(78)38-20-8-5-9-21-38)88-55-37(3)52(70-60(76)45-30-18-19-31-46(45)61(70)77)67(87-49(55)34-84-64(80)40-24-12-7-13-25-40)89-54-36(2)51(69-58(74)43-28-16-17-29-44(43)59(69)75)65(81-4)86-48(54)33-83-63(79)39-22-10-6-11-23-39/h5-31,35-37,47-55,65-67,71H,32-34H2,1-4H3/t35?,36?,37-,47?,48?,49?,50+,51+,52-,53+,54+,55?,65+,66-,67?/m1/s1.

What are the key properties of [(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate?

[(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate has a molecular weight of 1212.23 g/mol, XLogP of 6.41, 17 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 58036132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).