[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate

C70H70N2O17 — CID 89043363

About [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate

[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate (PubChem CID 89043363) has the molecular formula C70H70N2O17 and a molecular weight of 1211.33 g/mol. Its IUPAC name is [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 89043363
• Molecular Formula: C70H70N2O17
• Molecular Weight: 1211.33 g/mol
• Exact Mass: 1210.47
• IUPAC Name: [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate
• SMILES: CNC(=O)CCC(=O)OC[C@@H]1C[C@@H](OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)CN1C(=O)CCCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C70H70N2O17/c1-71-59(73)40-41-61(75)83-45-54-43-57(89-70(51-29-17-8-18-30-51,52-32-36-55(80-2)37-33-52)53-34-38-56(81-3)39-35-53)44-72(54)60(74)31-19-20-42-82-69-64(88-68(79)50-27-15-7-16-28-50)63(87-67(78)49-25-13-6-14-26-49)62(86-66(77)48-23-11-5-12-24-48)58(85-69)46-84-65(76)47-21-9-4-10-22-47/h4-18,21-30,32-39,54,57-58,62-64,69H,19-20,31,40-46H2,1-3H3,(H,71,73)/t54-,57+,58?,62+,63-,64?,69-/m0/s1
• InChIKey: RPXTXVUXCUVFRD-WCLCNALYSA-N
• XLogP: 9.50
• TPSA: 227.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.33
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate (CID 89043363) is [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate is CNC(=O)CCC(=O)OC[C@@H]1C[C@@H](OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)CN1C(=O)CCCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate?

The InChIKey is RPXTXVUXCUVFRD-WCLCNALYSA-N. The full InChI is InChI=1S/C70H70N2O17/c1-71-59(73)40-41-61(75)83-45-54-43-57(89-70(51-29-17-8-18-30-51,52-32-36-55(80-2)37-33-52)53-34-38-56(81-3)39-35-53)44-72(54)60(74)31-19-20-42-82-69-64(88-68(79)50-27-15-7-16-28-50)63(87-67(78)49-25-13-6-14-26-49)62(86-66(77)48-23-11-5-12-24-48)58(85-69)46-84-65(76)47-21-9-4-10-22-47/h4-18,21-30,32-39,54,57-58,62-64,69H,19-20,31,40-46H2,1-3H3,(H,71,73)/t54-,57+,58?,62+,63-,64?,69-/m0/s1.

What are the key properties of [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate?

[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1211.33 g/mol, XLogP of 9.50, 27 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 89043363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).