Tetrahydrorifamycin S
Basic information
- CAS
13929-42-5- Standard SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)CCC[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O- InChIKey
XFVYSNJVWMMLIE-LONSXKSTSA-N- Molecular formula
- C37H49NO12
- Average molar mass
- 699.8 g/mol
- Monoisotopic mass
- 699.325476
Names & identifiers
- Preferred name
- Tetrahydrorifamycin S
- IUPAC
- [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,25-pentaen-13-yl] acetate
Names & synonyms
Tetrahydrorifamycin SRifamycin, 1,4-dideoxy-1,4,16,17,18,19-hexahydro-1,4-dioxo-13929-42-5
Database identifiers
- CAS
13929-42-5- PubChem CID
- 6450862
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 195 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 3
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,380
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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