(3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid

C97H129NO28 — CID 118984313

About (3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid

(3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid (PubChem CID 118984313) has the molecular formula C97H129NO28 and a molecular weight of 1757.08 g/mol. Its IUPAC name is (3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid
• PubChem CID: 118984313
• Molecular Formula: C97H129NO28
• Molecular Weight: 1757.08 g/mol
• Exact Mass: 1755.87
• IUPAC Name: (3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid
• SMILES: CCCCOCC1O[C@@H](O[C@@H]2C(COCCCC)O[C@H](O[C@H]3C(COCCCC)O[C@H](OCCN(Cc4ccccc4)C(=O)OCc4ccccc4)C(OCCCC)C3OCCCC)C(OCCCC)C2OCCCC)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1O[C@@H]1OC(C(=O)O)[C@@H](O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C97H129NO28/c1-8-15-53-107-63-72-76(81(110-56-18-11-4)84(112-58-20-13-6)93(116-72)114-60-52-98(61-66-40-28-22-29-41-66)97(106)115-62-67-42-30-23-31-43-67)123-94-85(113-59-21-14-7)82(111-57-19-12-5)77(73(117-94)64-108-54-16-9-2)124-95-87(122-92(105)71-50-38-27-39-51-71)83(120-90(103)69-46-34-25-35-47-69)78(74(118-95)65-109-55-17-10-3)125-96-86(121-91(104)70-48-36-26-37-49-70)79(75(99)80(126-96)88(100)101)119-89(102)68-44-32-24-33-45-68/h22-51,72-87,93-96,99H,8-21,52-65H2,1-7H3,(H,100,101)/t72?,73?,74?,75-,76-,77+,78+,79?,80?,81?,82?,83?,84?,85?,86?,87?,93-,94+,95-,96+/m0/s1
• InChIKey: XFFCKJAAULEGEW-HKXBVLIQSA-N
• XLogP: 14.44
• TPSA: 330.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 54
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.08
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid (CID 118984313) is (3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid is CCCCOCC1O[C@@H](O[C@@H]2C(COCCCC)O[C@H](O[C@H]3C(COCCCC)O[C@H](OCCN(Cc4ccccc4)C(=O)OCc4ccccc4)C(OCCCC)C3OCCCC)C(OCCCC)C2OCCCC)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1O[C@@H]1OC(C(=O)O)[C@@H](O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of (3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid?

The InChIKey is XFFCKJAAULEGEW-HKXBVLIQSA-N. The full InChI is InChI=1S/C97H129NO28/c1-8-15-53-107-63-72-76(81(110-56-18-11-4)84(112-58-20-13-6)93(116-72)114-60-52-98(61-66-40-28-22-29-41-66)97(106)115-62-67-42-30-23-31-43-67)123-94-85(113-59-21-14-7)82(111-57-19-12-5)77(73(117-94)64-108-54-16-9-2)124-95-87(122-92(105)71-50-38-27-39-51-71)83(120-90(103)69-46-34-25-35-47-69)78(74(118-95)65-109-55-17-10-3)125-96-86(121-91(104)70-48-36-26-37-49-70)79(75(99)80(126-96)88(100)101)119-89(102)68-44-32-24-33-45-68/h22-51,72-87,93-96,99H,8-21,52-65H2,1-7H3,(H,100,101)/t72?,73?,74?,75-,76-,77+,78+,79?,80?,81?,82?,83?,84?,85?,86?,87?,93-,94+,95-,96+/m0/s1.

What are the key properties of (3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid?

(3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid has a molecular weight of 1757.08 g/mol, XLogP of 14.44, 54 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118984313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).