Basic information
- CAS
133806-63-0- Standard SMILES
COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)NCC(=O)O)c1O)C(OC1OC(C)C(O)C(OC4OCC(O)C(O)C4O)C1O)C3O)C2=O- InChIKey
IHDSFXZBMQANRD-UHFFFAOYSA-N- Molecular formula
- C38H39NO19
- Average molar mass
- 813.7 g/mol
- Monoisotopic mass
- 813.21162801
Overview
from Actinomadura sp. MH193-16F4; structure given in first source
Names & identifiers
- Preferred name
- 2'-Demethylbenanomicin A
- IUPAC
- 2-[[5-[3,5-dihydroxy-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
- English name
- 2'-Demethylbenanomicin A
- Molecular formula
- C38H39NO19
- Molecular weight
- 813.71156
Names & synonyms
2'-Demethylbenanomicin A133806-63-0RefChem:802352-[[5-[3,5-dihydroxy-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
133806-63-0- PubChem CID
- 196860
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 329 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 8
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,550
Chemistry & industry
Suppliers1 total
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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