[(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C45H64N2O21 — CID 54098917

About [(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 54098917) has the molecular formula C45H64N2O21 and a molecular weight of 969.00 g/mol. Its IUPAC name is [(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 54098917
• Molecular Formula: C45H64N2O21
• Molecular Weight: 969.00 g/mol
• Exact Mass: 968.40
• IUPAC Name: [(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CCCCCCCCNC(=O)C(COC1OC(COC(C)=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C45H64N2O21/c1-9-10-11-12-13-17-20-46-42(55)33(47-45(56)60-21-32-18-15-14-16-19-32)22-59-43-40(64-30(7)53)39(63-29(6)52)37(35(66-43)24-58-26(3)49)68-44-41(65-31(8)54)38(62-28(5)51)36(61-27(4)50)34(67-44)23-57-25(2)48/h14-16,18-19,33-41,43-44H,9-13,17,20-24H2,1-8H3,(H,46,55)(H,47,56)/t33?,34?,35?,36-,37+,38?,39?,40?,41?,43?,44-/m0/s1
• InChIKey: MZDUTQAGSWAKOK-GWBRHFDXSA-N
• XLogP: 2.39
• TPSA: 288.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.00
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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 [(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 54098917) is [(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CCCCCCCCNC(=O)C(COC1OC(COC(C)=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O)NC(=O)OCc1ccccc1.

What is the InChIKey of [(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is MZDUTQAGSWAKOK-GWBRHFDXSA-N. The full InChI is InChI=1S/C45H64N2O21/c1-9-10-11-12-13-17-20-46-42(55)33(47-45(56)60-21-32-18-15-14-16-19-32)22-59-43-40(64-30(7)53)39(63-29(6)52)37(35(66-43)24-58-26(3)49)68-44-41(65-31(8)54)38(62-28(5)51)36(61-27(4)50)34(67-44)23-57-25(2)48/h14-16,18-19,33-41,43-44H,9-13,17,20-24H2,1-8H3,(H,46,55)(H,47,56)/t33?,34?,35?,36-,37+,38?,39?,40?,41?,43?,44-/m0/s1.

What are the key properties of [(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 969.00 g/mol, XLogP of 2.39, 25 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 54098917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).