[(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

C27H37NO19 — CID 118887929

About [(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 118887929) has the molecular formula C27H37NO19 and a molecular weight of 679.58 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 118887929
• Molecular Formula: C27H37NO19
• Molecular Weight: 679.58 g/mol
• Exact Mass: 679.20
• IUPAC Name: [(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1OC(OC(C)=O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H37NO19/c1-10(29)37-8-17-19(39-12(3)31)21(40-13(4)32)24(25(44-17)43-16(7)35)46-26-23(42-15(6)34)22(41-14(5)33)20(47-27(28)36)18(45-26)9-38-11(2)30/h17-26H,8-9H2,1-7H3,(H2,28,36)/t17-,18+,19+,20+,21-,22-,23-,24-,25?,26+/m0/s1
• InChIKey: BSYLTDXAKWOVKC-JSGRFJBXSA-N
• XLogP: -1.30
• TPSA: 264.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.58
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 118887929) is [(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1OC(OC(C)=O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is BSYLTDXAKWOVKC-JSGRFJBXSA-N. The full InChI is InChI=1S/C27H37NO19/c1-10(29)37-8-17-19(39-12(3)31)21(40-13(4)32)24(25(44-17)43-16(7)35)46-26-23(42-15(6)34)22(41-14(5)33)20(47-27(28)36)18(45-26)9-38-11(2)30/h17-26H,8-9H2,1-7H3,(H2,28,36)/t17-,18+,19+,20+,21-,22-,23-,24-,25?,26+/m0/s1.

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

[(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 679.58 g/mol, XLogP of -1.30, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 118887929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).