11,11'-Dideoxyverticillin A
Basic information
- CAS
12795-76-5- Standard SMILES
CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](C)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(C)SS3- InChIKey
IMGTYEJTVRXGLW-HSVMCGIDSA-N- Molecular formula
- C30H28N6O4S4
- Average molar mass
- 664.9 g/mol
- Monoisotopic mass
- 664.10548809
Overview
Dideoxyverticillin A has been reported in Penicillium with data available.
Names & identifiers
- Preferred name
- 11,11'-Dideoxyverticillin A
- IUPAC
- (1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
- English name
- VERTICILLIN A
- Molecular formula
- C30H28N6O6S4
- Molecular weight
- 696.84
Names & synonyms
11,11'-Dideoxyverticillin AZH-4BL03PG2D98P240480-94-8RefChem:907954VerticillinVerticillins12795-76-5CHEMBL2172426UNII-BDQ3M208XABDQ3M208XA(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Show more names
VERRUPECTINVERTICILLIN A
(3S,3'S,5aR,5'aR,10bR,10'bR,11aS,11'aS)-2,2',3,3',5a,5'a,6,6'-Octahydro-2,2',3,3'-tetramethyl[10b,10'b(11H,11'H)-bi-3,11a-epidithio-11aH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole]-1,1',4,4'-tetrone(3S,3'S,5AR,5'AR,10BR,10'BR,11AS,11'AS)-2,2',3,3',5A,5'A,6,6'-OCTAHYDRO-2,2',3,3'-TETRAMETHYL(10B,10'B(11H,11'H)-BI-3,11A-EPIDITHIO-11AH-PYRAZINO(1',2':1,5)PYRROLO(2,3-B)INDOLE)-1,1',4,4'-TETRONESCHEMBL20796090BDBM50396026(+)-11,11'-DIDEOXYVERTICILLIN A11,11'-DIDEOXYVERTICILLIN A, (+)-(10B,10'B(11H,11'H)-BI-3,11A-EPIDITHIO-11AH-PYRAZINO(1',2':1,5)PYRROLO(2,3-B)INDOLE)-1,1',4,4'-TETRONE, 2,2',3,3',5A,5'A,6,6'-OCTAHYDRO-2,2',3,3'-TETRAMETHYL-, (3S,3'S,5AR,5'AR,10BR,10'BR,11AS,11'AS)-
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 207 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 1
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,370
Physicochemical properties
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 M208XA · BDQ3M208XA
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…