2-[[(5S,6S)-5-[5-(dimethylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Basic information
- CAS
127985-23-3- Standard SMILES
COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)NCC(=O)O)c1O)[C@H](OC1OC(C)C(N(C)C)C(OC4OCC(O)C(O)C4O)C1O)[C@H]3O)C2=O- InChIKey
UKUPYHQDSAALDA-KPMZEGKBSA-N- Molecular formula
- C40H44N2O18
- Average molar mass
- 840.8 g/mol
- Monoisotopic mass
- 840.25891256
Names & identifiers
- Preferred name
- 2-[[(5S,6S)-5-[5-(dimethylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
- IUPAC
- 2-[[(5S,6S)-5-[5-(dimethylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Names & synonyms
2-[[(5S,6S)-5-[5-(dimethylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid2-[[(5S,6S)-5-[5-(dimethylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Database identifiers
- CAS
127985-23-3- PubChem CID
- 456487
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 312 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 9
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 1,600
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