Basic information
- CAS
19885-52-0- Standard SMILES
CC(=O)O[C@H]1C=COC=C2CC34SSC5(CC6=CC=C[C@H](O)[C@H]6N5C3=O)C(=O)N4[C@@H]21- InChIKey
UJHGIUXXTQBPOA-RBJZZQKESA-N- Molecular formula
- C20H18N2O6S2
- Average molar mass
- 446.5 g/mol
- Monoisotopic mass
- 446.06062865
Names & identifiers
- Preferred name
- Apoarantoin
- IUPAC
- [(4S,5S,15S,16S)-16-hydroxy-2,13-dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] acetate
- English name
- A-21101-IV
- Molecular formula
- C20H18N2O6S2
- Molecular weight
- 446.5
Names & synonyms
ApoarantoinAntibiotic A 21101-IV19885-52-0A-21101-IVBRN 54148578H,15H-Epidithio-7H,14H-oxepino(3'',4'':4',5')pyrrolo(1,2':4,5)pyrazino(1,2-a)indole-7,14-dione, 5,5a,12,12a-tetrahydro-5,12-dihydroxy-, 5-acetateRefChem:319929[(4S,5S,15S,16S)-16-hydroxy-2,13-dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] acetateDTXSID70941739(5S,5aS,12S,12aS)-12-Hydroxy-7,14-dioxo-5,5a,12,12a-tetrahydro-7H,8H,14H,15H-7a,14a-epidithiooxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl acetate12-Hydroxy-7,14-dioxo-5,5a,12,12a-tetrahydro-7H,8H,14H,15H-7a,14a-epidithiooxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl acetateA-21101 IV
Show more names
ApoaranotinAntibiotic A-21101IVAntibiotic A-21101 IV8H,15H-7a,14a-Epidithio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indole-7,14-dione, 5-(acetyloxy)-5,5a,12,12a-tetrahydro-12-hydroxy-, (5S,5aS,7aR,12S,12aS,14aR)- (9CI)
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Melting point
- 200 · 200-205 °C
- Boiling point
- 806.4 · 806.4±65.0 °C(Predicted)
- Density
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- pka
- 13.02 · 13.02±0.40(Predicted)
Chemistry & industry
Suppliers2 total
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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