(6-(6-(6-((12,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta(A)Phenanthren-3-Yl)Oxy)-4-Hydroxy-2-Methyloxan-3-Yl)Oxy-4-Hydroxy-2-Methyloxan-3-Yl)Oxy-2-Methyl-3-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyoxan-4-Yl) Acetate
Basic information
- CAS
17575-22-3- Standard SMILES
CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O- InChIKey
JAYAGJDXJIDEKI-UHFFFAOYSA-N- Molecular formula
- C49H76O20
- Average molar mass
- 985.1 g/mol
- Monoisotopic mass
- 984.49299481
Overview
lanatoside-C has been reported in Digitalis viridiflora, Digitalis lanata, and Digitalis parviflora with data available.
Names & identifiers
- Preferred name
- (6-(6-(6-((12,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta(A)Phenanthren-3-Yl)Oxy)-4-Hydroxy-2-Methyloxan-3-Yl)Oxy-4-Hydroxy-2-Methyloxan-3-Yl)Oxy-2-Methyl-3-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyoxan-4-Yl) Acetate
- IUPAC
- [6-[6-[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
- English name
- LANATOSIDE C
- Molecular formula
- C49H76O20
- Molecular weight
- 985.12
Names & synonyms
[6-[6-[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate(6-(6-(6-((12,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta(A)Phenanthren-3-Yl)Oxy)-4-Hydroxy-2-Methyloxan-3-Yl)Oxy-4-Hydroxy-2-Methyloxan-3-Yl)Oxy-2-Methyl-3-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyoxan-4-Yl) AcetateRefChem:1050650CelanideDigilanide CC49H76O20CeglunatCard-20(22)-enolide, 3-[(O-beta-D-glucopyranosyl-(1-->4)-O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3beta,5beta,12beta)-NSC7533
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 288 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 12
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 1,870
Physicochemical properties
- Melting point
- 272 · 272-274°C
- alpha
- 20 · D20 +33.4 to +33.7° (200 mg dry weight in 10 ml alcohol)
- Boiling point
- 741.7 °C · 741.7°C (rough estimate)
- Density
- 1.42 · 1.42±0.1 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.763 · 1.7630 (estimate)
- storage temp.
- -20 °C · -20°C
- solubility
- 50 · DMSO:50.0(Max Conc. mg/mL);50.75(Max Conc. mM)Ethanol:2.0(Max Conc. mg/mL);2.03(Max Conc. mM)
- pka
- 12.89 · 12.89±0.70(Predicted)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
- InChIKey
- JAYAGJDXJIDEKI-PTGWOZRBSA-N
- LogP
- 0.07 · 0.070
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 RR3JFZ771 · 5RR3JFZ771
- ATC code
- 1 AA06 · C01AA06
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
- OE2100000
- ridadr
- UN 2811 6.1/PG 2
- risk_code
- 23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_code
- T
- safety_code
- 36/37/39-45
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard statements
- H301-H330-H373
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 3 OralSTOT RE 2
- Precautionary statements
- P260-P264-P270-P271-P304+P340+P310-P314
Chemistry & industry
Applications
Usesanti-acne
UsesGlycosides
Upstream & downstream products
Upstream raw materials
Suppliers100 total
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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