Octanoic acid, 2-(4-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl)-2-oxoethyl ester, (2S-cis)-
Basic information
- CAS
42077-25-8- Standard SMILES
CCCCCCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O- InChIKey
MFUJRSZQSMPGLX-UHFFFAOYSA-N- Molecular formula
- C35H43NO12
- Average molar mass
- 669.7 g/mol
- Monoisotopic mass
- 669.27852581
Names & identifiers
- Preferred name
- Octanoic acid, 2-(4-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl)-2-oxoethyl ester, (2S-cis)-
- IUPAC
- [2-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] octanoate
Names & synonyms
42077-25-8Adriamycin-14-octanoate2-{4-[(3-amino-2,3,6-trideoxyhexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl}-2-oxoethyl octanoateOctanoic acid, 2-(4-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl)-2-oxoethyl ester, (2S-cis)-DTXSID50962265
Database identifiers
- CAS
42077-25-8- PubChem CID
- 83965
- DTXSID
DTXSID50962265
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 212 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 13
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,180
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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