Basic information
- CAS
30258-28-7- Standard SMILES
CC[C@@]1(O)C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23- InChIKey
QZJRTVIGIAAJPX-GPBKISAOSA-N- Molecular formula
- C18H27NO6
- Average molar mass
- 353.4 g/mol
- Monoisotopic mass
- 353.18383758
Overview
Bisline has been reported in Senecio ruwenzoriensis with data available.
Names & identifiers
- Preferred name
- Bisline
- IUPAC
- (1R,4R,6R,7S,17R)-4-ethyl-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
- English name
- Bisline
- Molecular formula
- C18H27NO6
- Molecular weight
- 353.41
Names & synonyms
Bisline30258-28-7T4ALZ3HDK8(1R,4R,6R,7S,17R)-4-ethyl-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione(1,6)DIOXACYCLODODECINO(2,3,4-GH)PYRROLIZINE-2,7-DIONE, 3-ETHYL-3,4,5,6,9,11,13,14,14A,14B-DECAHYDRO-3,6-DIHYDROXY-5,6-DIMETHYL-, (3R,5R,6S,14AR,14BR)-(1R,4R,6R,7S,17R)-4-ethyl-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadec-11-ene-3,8-dioneRefChem:120409UNII-T4ALZ3HDK8orb1991638DTXSID30952624AKOS040735114T125093
Show more names
deacetylisoline[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethyl-3,4,5,6,9,11,13,14,14a,14b-decahydro-3,6-dihydroxy-5,6-dimethyl-, (3R,5R,6S,14aR,14bR)-
12,15-Dihydroxy-15,20-dihydrosenecionan-11,16-dione(12S,15R)-12,15-dihydroxy-15,20-dihydrosenecionan-11,16-dione
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 96.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 604
Physicochemical properties
- Melting point
- 169 °C · 169 °C
- Boiling point
- 570.2 · 570.2±50.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 12.74 · 12.74±0.60(Predicted)
- FDA UNII
- 4 ALZ3HDK8 · T4ALZ3HDK8
Chemistry & industry
Suppliers2 total
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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