Basic information
- CAS
70135-18-1- Standard SMILES
CCC1(O)Cc2cc3c(c(O)c2C(OC2CC(N(C)C)C(OC4CC(O)C(OC5CC(O)C(O)C(C)O5)C(C)O4)C(C)O2)C1)C(=O)c1c(O)ccc(O)c1C3=O- InChIKey
XXXOZKHMRPFXLH-UHFFFAOYSA-N- Molecular formula
- C40H53NO15
- Average molar mass
- 787.8 g/mol
- Monoisotopic mass
- 787.34151998
Names & identifiers
- Preferred name
- 10-Descarbomethoxy marcellomycin
- IUPAC
- 7-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Names & synonyms
70135-18-110-Descarbomethoxy marcellomycin10-DescarbomethoxymarcellomycinDTXSID209903735,12-Naphthacenedione, 7-((O-2,6-dideoxy-alpha-L-lyxo-hexapyranosyl-(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-9-ethyl-7,8,9,10-tetrahydro-1,4,6,9-tetrahydroxy-, (7S-cis)-3-ethyl-3,7,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,3,6-trideoxy-3-(dimethylamino)hexopyranoside
Database identifiers
- CAS
70135-18-1- PubChem CID
- 153243
- DTXSID
DTXSID20990373
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 234 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 8
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,400
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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