Basic information
- CAS
17617-45-7- Standard SMILES
C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C- InChIKey
PIMZUZSSNYHVCU-UHFFFAOYSA-N- Molecular formula
- C15H16O6
- Average molar mass
- 292.28 g/mol
- Monoisotopic mass
- 292.09468823
Names & identifiers
- Preferred name
- 3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR-(1aalpha,2abeta,3beta,6beta,6abeta,8aS*,8bbeta,9R*))-
- IUPAC
- 1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
- English name
- PICROTOXININ
- Molecular formula
- C15H16O6
- Molecular weight
- 292.28
Names & synonyms
SCHEMBL22645243PIMZUZSSNYHVCU-UHFFFAOYSA-NNSC129537SW199118-23,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, [1aR-(1a.alpha.,2a.beta.,3.beta.,6.beta.,6a.beta.,8aS*,8b.beta.,9R*)]-3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR-(1a.alpha.,2a.beta.,3.beta.,6.beta.,6a.beta.,8aS*,8b.beta. ,9R*))-PICROTOXININPicrotoxinin-RMPicrotoxinin CRSPICROTOXININ USP/EP/BPPicrotoxinin (Standard)Yellowmouth Dutchmanspipe Root
Show more names
6a-beta,8as*,8b-beta,9r*))-6-betaahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-,(1ar-(1a-alpha,2a-beta,3-bet3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 85.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 642
Physicochemical properties
- Melting point
- 203 · 203-205°C
- alpha
- 17 · D17 +4.4° (c = 4.28 in abs alc), +3.49° (c = 7.57 in acetone)
- Boiling point
- 354.22 °C · 354.22°C (rough estimate)
- Density
- 1.2207 · 1.2207 (rough estimate)
- refractive index
- 1.4359 · 1.4359 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- 13.18 · 13.18±0.60(Predicted)
- form
- Solid
- color
- White to off-white
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8+,9-,10-,13-,14-,15+/m1/s1
- InChIKey
- PIMZUZSSNYHVCU-KBLUICEQSA-N
- SMILES
- [H][C@@]12OC(=O)[C@]([H])([C@@H]1C(C)=C)[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@@]2([H])[C@]35C
- LogP
- -0.13 · -0.130 (est)
- FDA UNII
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- PC5150000
- ridadr
- 3172
- Toxicity
- LD50 i.p. in mice: 3 mg/kg (Jarboe)
- risk_code
- 25-28
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T+
- safety_code
- 13-20-45-36/37-28
- hazard_class
- 6.1(a)
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- I
- Hazard statements
- H300
- Hazard Classifications
- Acute Tox. 2 Oral
- Precautionary statements
- P301+P310+P330
Chemistry & industry
Applications
UsesPicrotoxinin is a L-glutamate and channel blockers.
Suppliers32 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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