Basic information
- CAS
105192-72-1- Standard SMILES
CCCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N(CCCC)CCCC)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O- InChIKey
ZKZMHCFSSXVOHD-UHFFFAOYSA-N- Molecular formula
- C40H53NO12
- Average molar mass
- 739.8 g/mol
- Monoisotopic mass
- 739.35677613
Overview
structure in first source; RN given for (2S-cis)-isomer
Names & identifiers
- Preferred name
- AD 202
- IUPAC
- [2-[4-[4-(dibutylamino)-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] pentanoate
- English name
- AD 202
- Molecular formula
- C40H53NO12
- Molecular weight
- 739.85
Names & synonyms
AD202 Cpd105192-72-1AD 202AD-202N,N-Di-(n-butyl)doxorubicin-14-valerateRefChem:109628[2-[4-[4-(dibutylamino)-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] pentanoateN,N-Di-(n-butyl)adriamycin-14-valerateSCHEMBL29648524DTXSID109093782-Oxo-2-(2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dibutylamino)hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-2-yl)ethyl pentanoatePentanoic acid, 2-(1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-(dibutylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-naphthacenyl)-2-oxoethyl ester, (2S-cis)-
Show more names
Pentanoic acid, 2-[(2S,4S)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-(dibutylamino)-α-L-lyxo-hexopyranosyl]oxy]-2-naphthacenyl]-2-oxoethyl ester
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 189 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 17
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,270
Physicochemical properties
- Boiling point
- 858.1 · 858.1±65.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 7.34 · 7.34±0.60(Predicted)
Chemistry & industry
Applications
DescriptionAD-202 is a glutathione S-transferase fusion protein.
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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