[3,4,5-triacetyloxy-6-[[C-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]sulfanyl-N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbonimidoyl]amino]oxan-2-yl]methyl acetate
Basic information
- CAS
57741-99-8- Standard SMILES
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(N=C(NC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)SN(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)CC2- InChIKey
PKSAPBILFPXAFQ-UHFFFAOYSA-N- Molecular formula
- C51H56N4O17S2
- Average molar mass
- 1,061.1 g/mol
- Monoisotopic mass
- 1,060.30818868
Names & identifiers
- Preferred name
- [3,4,5-triacetyloxy-6-[[C-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]sulfanyl-N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbonimidoyl]amino]oxan-2-yl]methyl acetate
- IUPAC
- [3,4,5-triacetyloxy-6-[[C-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]sulfanyl-N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbonimidoyl]amino]oxan-2-yl]methyl acetate
Names & synonyms
57741-99-8NSC234212[3,4,5-triacetyloxy-6-[[C-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]sulfanyl-N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbonimidoyl]amino]oxan-2-yl]methyl acetateDTXSID80310912NSC-2342122,3,4,6-Tetra-O-acetyl-N-[(Z)-({1,2-bis[(benzyloxy)carbonyl]hydrazin-1-yl}sulfanyl){[1,2,3-trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]imino}methyl]hexopyranosylamine
Database identifiers
- CAS
57741-99-8- PubChem CID
- 314726
- DTXSID
DTXSID80310912
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 302 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 24
- Heavy atoms
- 74
- Formal charge
- 0
- Complexity
- 2,130
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Compound notes
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