Basic information
- CAS
98983-21-2- Standard SMILES
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NCc4ccccc4)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O- InChIKey
IUKSGXMOHXEUJY-YWVRLZQXSA-N- Molecular formula
- C39H43NO12
- Average molar mass
- 717.8 g/mol
- Monoisotopic mass
- 717.27852581
Names & identifiers
- Preferred name
- 2-(1,2,3,4,6,11-Hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((phenylmethyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-naphthacenyl)-2-oxoethyl (2S,4S)-pentanoate
- IUPAC
- [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(benzylamino)-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
- N-benzyladriamycin-14-valerate
- Molecular formula
- C39H43NO12
- Molecular weight
- 717.76
Names & synonyms
N-Benzyladriamycin-14-valerate98983-21-2AD-198DTXSID40243893RefChem:909022DTXCID701663842-(1,2,3,4,6,11-Hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((phenylmethyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-naphthacenyl)-2-oxoethyl (2S,4S)-pentanoate[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(benzylamino)-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] pentanoateSCHEMBL30139090Pentanoic acid, 2-(1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((phenylmethyl)amino)-alpha-L-lyxo-hexopyranoxyl)oxy)-2-naphthacenyl)-2-oxoethyl ester, (2S-cis)-N-Benzyladriamycin-14-Valerate (AD 198)2-[(2S,4S)-4-{[3-(Benzylamino)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]-2-oxoethyl pentanoate
Show more names
AD 198(8S,10S)-10-(3-Benzylamino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyloxy)-7,8,9,10-tetrahydro-6,8α,11-trihydroxy-8-(valeryloxyacetyl)-1-methoxy-5,12-naphthacenedione
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 198 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 13
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,290
Physicochemical properties
- Boiling point
- 882.4 · 882.4±65.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 7.34 · 7.34±0.60(Predicted)
- RTECS
- 3697000 · SA3697000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- rtecs
- SA3697000
Chemistry & industry
Suppliers2 total
BOC Sciences+1-631-485-4226 · [email protected]
上海梅凯科技有限公司15300790979 18964014359 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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