Uttronin A
Basic information
- CAS
39941-51-0- Standard SMILES
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C- InChIKey
BJNQXJIQCPPOHN-UHFFFAOYSA-N- Molecular formula
- C50H82O22
- Average molar mass
- 1,035.2 g/mol
- Monoisotopic mass
- 1,034.52977424
Overview
Uttronin A has been reported in Tribulus terrestris with data available.
Names & identifiers
- Preferred name
- Uttronin A
- IUPAC
- 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- English name
- uttronin A
- Molecular formula
- C50H82O22
- Molecular weight
- 1035.17
Names & synonyms
Uttronin ARefChem:9338772-(2-(4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxyoxan-3-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol39941-51-0NSC698797Spirostan-3-yl 4-O-(2-O-hexopyranosyl-3-O-pentopyranosylhexopyranosyl)hexopyranoside2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]yl)oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triolDegalactotigoninTTS 15Dihydroaspidistrinβ-Lycotetraosyltigogeninbeta-Lycotetraosyltigogenin
Show more names
[(25R)-5α-Spirostan-3β-yl]4-O-(2-O-β-D-glucopyranosyl-3-O-β-D-xylopyranosyl-β-D-glucopyranosyl)-β-D-galactopyranoside(25R)-3β-[4-O-(2-O-β-D-Glucopyranosyl-3-O-β-D-xylopyranosyl-β-D-glucopyranosyl)-β-D-galactopyranosyloxy]-5α-spirostane
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 335 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 11
- Heavy atoms
- 72
- Formal charge
- 0
- Complexity
- 1,840
Physicochemical properties
- Melting point
- 284 · 284-286℃
- Density
- 1.49 · 1.49
- pka
- 12.77 · 12.77±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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