Sporidesmin J
Basic information
- CAS
69799-25-3- Standard SMILES
COc1c(Cl)cc2c(c1OC)N[C@@H]1N3C(=O)[C@@]4(C)SS[C@@]3(C(=O)N4C)[C@H](O)[C@]21O- InChIKey
QMMDQXDENCYFDX-UNTBTUBKSA-N- Molecular formula
- C17H18ClN3O6S2
- Average molar mass
- 459.9 g/mol
- Monoisotopic mass
- 459.0325553
Overview
Sporidesmin J is a pyrroloindole.
Names & identifiers
- Preferred name
- Sporidesmin J
- IUPAC
- (1R,2R,3S,11R,14R)-6-chloro-2,3-dihydroxy-7,8-dimethoxy-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
Names & synonyms
Sporidesmin J69799-25-3UNII-Y7B4283R4SY7B4283R4SDE-N6-METHYLSPORIDESMIN3,11a-Epidithio-11aH-pyrazino(1',2':1,5)pyrrolo(2,3-b)indole-1,4-dione,9-chloro-2,3,5a,6,10b,11-hexahydro-10b,11-dihydroxy-7,8-dimethoxy-2,3-dimethyl-, (3R,5aR,10bS,11R,11aR)-3,11A-EPIDITHIO-11AH-PYRAZINO(1',2':1,5)PYRROLO(2,3-B)INDOLE-1,4-DIONE, 9-CHLORO-2,3,5A,6,10B,11-HEXAHYDRO-10B,11-DIHYDROXY-7,8-DIMETHOXY-2,3-DIMETHYL-, (3R-(3.ALPHA.,5A.ALPHA.,10B.ALPHA.,11.BETA.,11A.ALPHA.))-RefChem:185027(+-)-SPORIDESMIN JSPORIDESMIN J, (+-)-3,11A-EPIDITHIO-11AH-PYRAZINO(1',2':1,5)PYRROLO(2,3-B)INDOLE-1,4-DIONE, 9-CHLORO-2,3,5A,6,10B,11-HEXAHYDRO-10B,11-DIHYDROXY-7,8-DIMETHOXY-2,3-DIMETHYL-, (3R-(3ALPHA,5AALPHA,10BALPHA,11BETA,11AALPHA))-(1R,2R,3S,11R,14R)-6-chloro-2,3-dihydroxy-7,8-dimethoxy-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
(+/-)-SPORIDESMIN JCHEBI:80715DTXSID60990054SPORIDESMIN J, (+/-)-Q27149752(3R,5aR,10bS,11R,11aR)-9-Chloro-10b,11-dihydroxy-7,8-dimethoxy-2,3-dimethyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione9-Chloro-10b,11-dihydroxy-7,8-dimethoxy-2,3-dimethyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 794
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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