Picfelltarraenin IA
Basic information
- CAS
97230-47-2- Standard SMILES
CC(C)C1=CC(=O)[C@@](C)(C2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1- InChIKey
WPXIIGGPWPYUSJ-YNOTVBMGSA-N- Molecular formula
- C41H62O13
- Average molar mass
- 762.9 g/mol
- Monoisotopic mass
- 762.41904203
Names & identifiers
- Preferred name
- Picfelltarraenin IA
- IUPAC
- (2R)-2-[(3R,8S,9R,10R,13R,14S,16R)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-one
- English name
- PIEFELTARRAENIN A
- Molecular formula
- C41H62O13
- Molecular weight
- 762.92
Names & synonyms
Picfeltarraenin IAPicfelltarraenin IA97230-47-2CHEMBL1989576DTXSID50914047NSC694346AKOS015897154NSC-694346NCI60_033779(1R,4R,17xi)-16alpha-Hydroxy-9alpha,10,14-trimethyl-11,22-dioxo-8beta-20,24-epoxy-4,9-cyclo-9,10-secocholesta-5,23-dien-1-yl 2-O-(6-deoxyhexopyranosyl)pentopyranoside16-hydroxy-9,10,14-trimethyl-11,22-dioxo-20,24-epoxy-4,9-cyclo-9,10-secocholesta-5,23-dien-1-yl 2-O-(6-deoxyhexopyranosyl)pentopyranoside19-Norlanosta-5,22-dione, 3-[[2-O-(6-deoxy- .alpha.-L-mannopyranosyl)-.beta.-D-xylopyranosyl]oxy]-20,24 -epoxy-16-hydroxy-9-methyl-, (3.alpha.,9.beta.,10.alpha.,16.alpha.)-
Show more names
Picfeltarraenin APiefeltarraenin IAPicfeltarraenin ⅠAPIEFELTARRAENIN APicfeltrarraenin APicfeltarraenin ⅠAPiefeltarraenin ⅠAPicfeltarraenin IA-RMPicfeltarraenin IA (Standard)
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 202 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,570
Physicochemical properties
- Melting point
- 186 · 186~187℃
- Boiling point
- 861.5 · 861.5±65.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, protect from light
- solubility
- Soluble in methanol and pyridine
- form
- powder
- pka
- 12.99 · 12.99±0.70(Predicted)
- color
- White
- InChIKey
- WPXIIGGPWPYUSJ-CUXXYAFUSA-N
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300
- Precautionary statements
- 264 · P264-P270-P301+P310+P330-P405-P501
- WGK Germany
- 3 · WGK 3
- HS Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 29389090
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard statements
- H300
- Hazard Classifications
- Acute Tox. 2 Oral
- Precautionary statements
- P264-P270-P301+P310+P330-P405-P501
Chemistry & industry
Applications
Uses(+)-Picfeltarraenin IA is an plant steriodal glycoside which acts as a cucurbitacin compound.
Suppliers
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Related reactions
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Compound notes
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