[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate

C67H65NO17 — CID 59408059

About [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate

[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate (PubChem CID 59408059) has the molecular formula C67H65NO17 and a molecular weight of 1156.25 g/mol. Its IUPAC name is [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 59408059
• Molecular Formula: C67H65NO17
• Molecular Weight: 1156.25 g/mol
• Exact Mass: 1155.43
• IUPAC Name: [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate
• SMILES: COc1ccc(C(O[C@H]2CC(C(=O)COCCNC(=O)CO[C@@H]3OC(COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)[C@H](CO)C2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C67H65NO17/c1-76-52-32-28-50(29-33-52)67(49-26-16-7-17-27-49,51-30-34-53(77-2)35-31-51)85-54-38-48(40-69)55(39-54)56(70)41-78-37-36-68-58(71)43-80-66-61(84-65(75)47-24-14-6-15-25-47)60(83-64(74)46-22-12-5-13-23-46)59(82-63(73)45-20-10-4-11-21-45)57(81-66)42-79-62(72)44-18-8-3-9-19-44/h3-35,48,54-55,57,59-61,66,69H,36-43H2,1-2H3,(H,68,71)/t48-,54+,55?,57?,59-,60-,61?,66+/m0/s1
• InChIKey: JCDOTAATLGURTJ-LMIQTQAGSA-N
• XLogP: 8.38
• TPSA: 226.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.25
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
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 [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate (CID 59408059) is [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate is COc1ccc(C(O[C@H]2CC(C(=O)COCCNC(=O)CO[C@@H]3OC(COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)[C@H](CO)C2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate?

The InChIKey is JCDOTAATLGURTJ-LMIQTQAGSA-N. The full InChI is InChI=1S/C67H65NO17/c1-76-52-32-28-50(29-33-52)67(49-26-16-7-17-27-49,51-30-34-53(77-2)35-31-51)85-54-38-48(40-69)55(39-54)56(70)41-78-37-36-68-58(71)43-80-66-61(84-65(75)47-24-14-6-15-25-47)60(83-64(74)46-22-12-5-13-23-46)59(82-63(73)45-20-10-4-11-21-45)57(81-66)42-79-62(72)44-18-8-3-9-19-44/h3-35,48,54-55,57,59-61,66,69H,36-43H2,1-2H3,(H,68,71)/t48-,54+,55?,57?,59-,60-,61?,66+/m0/s1.

What are the key properties of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate?

[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1156.25 g/mol, XLogP of 8.38, 26 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[(2R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(hydroxymethyl)cyclopentyl]-2-oxoethoxy]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 59408059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).