[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate

C38H58N4O22S2 — CID 102048594

About [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 102048594) has the molecular formula C38H58N4O22S2 and a molecular weight of 987.02 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 102048594
• Molecular Formula: C38H58N4O22S2
• Molecular Weight: 987.02 g/mol
• Exact Mass: 986.30
• IUPAC Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OCCN[C@@H](CSSC[C@H](NCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(N)=O)C(N)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C38H58N4O22S2/c1-17(43)55-13-27-29(57-19(3)45)31(59-21(5)47)33(61-23(7)49)37(63-27)53-11-9-41-25(35(39)51)15-65-66-16-26(36(40)52)42-10-12-54-38-34(62-24(8)50)32(60-22(6)48)30(58-20(4)46)28(64-38)14-56-18(2)44/h25-34,37-38,41-42H,9-16H2,1-8H3,(H2,39,51)(H2,40,52)/t25-,26-,27+,28+,29+,30+,31-,32-,33-,34-,37-,38-/m0/s1
• InChIKey: MEQZHQFPCAEEPY-GLPUNRRKSA-N
• XLogP: -2.55
• TPSA: 357.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.02
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate (CID 102048594) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCCN[C@@H](CSSC[C@H](NCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(N)=O)C(N)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is MEQZHQFPCAEEPY-GLPUNRRKSA-N. The full InChI is InChI=1S/C38H58N4O22S2/c1-17(43)55-13-27-29(57-19(3)45)31(59-21(5)47)33(61-23(7)49)37(63-27)53-11-9-41-25(35(39)51)15-65-66-16-26(36(40)52)42-10-12-54-38-34(62-24(8)50)32(60-22(6)48)30(58-20(4)46)28(64-38)14-56-18(2)44/h25-34,37-38,41-42H,9-16H2,1-8H3,(H2,39,51)(H2,40,52)/t25-,26-,27+,28+,29+,30+,31-,32-,33-,34-,37-,38-/m0/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 987.02 g/mol, XLogP of -2.55, 27 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[(2R)-1-amino-3-[[(2R)-3-amino-3-oxo-2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]disulfanyl]-1-oxopropan-2-yl]amino]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102048594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).