Basic information
- CAS
17575-20-1- Standard SMILES
CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
YFGQJKBUXPKSAW-XBBQASNWSA-N- Molecular formula
- C49H76O19
- Average molar mass
- 969.1 g/mol
- Monoisotopic mass
- 968.49808019
Names & identifiers
- Preferred name
- (5beta)-3-{[beta-D-glucopyranosyl-(1->4)-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide
- IUPAC
- [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-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]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
- English name
- LANATOSIDE A
- Molecular formula
- C49H76O19
- Molecular weight
- 969.13
Names & synonyms
NCGC00160523-01SCHEMBL1152047Tox21_111870CAS-17575-20-1NS00025763(5beta)-3-{[beta-D-glucopyranosyl-(1->4)-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide3-{[beta-D-Glucopyranosyl-(1->4)-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-5beta-card-20(22)-enolideDIGILANIDE AadigaldigilanidaLanatosid ALANATOSIDE A
Show more names
digitoxigenin+2digitoxose+acetyl-digilanidobose20(22),5BETA-CARDENOLID-3BETA,14BETA-DIOL 3BETA-(O-BETA-D-GLUCOPYRANOSYL-(1->4)-O-BETA-D-[3-O-ACETYLDIGITOXOPYRANOSYL]-1(1->4)O-BETA-D-DIGITOXOPYRANOSYL-(1->4)-O-BETA-D-DIGITOXOPYRANOSIDE)Card-20(22)-enolide, 3-[(O-β-D-glucopyranosyl-(1→4)-O-3-O-acetyl-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3β,5β)-
Database identifiers
- CAS
17575-20-1- PubChem CID
- 5284580
- DTXSID
DTXSID7023196
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 268 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 12
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 1,840
Physicochemical properties
- Melting point
- 245 · 245-248°C
- alpha
- 20 · D20 +31.6° (0.48 g in 25 ml 95% alc); D20 +23.2° (0.95 g in 25 ml dioxane)
- Boiling point
- 738.37 °C · 738.37°C (rough estimate)
- Density
- 1.1154 · 1.1154 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- pka
- 12.89 · 12.89±0.70(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 BU39831E · H4BU39831E
Chemistry & industry
Suppliers15 total
湖北万得化工有限公司15377098680 15377098680 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Shaanxi Haibo Biotechnology Co., Ltd+86-18629295024 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
武汉锦烁达新材料有限公司19292735370 19292735370 · [email protected]
思瑞彼科技(武汉)有限公司027-88063677 · [email protected]
陕西萃程生物医药科技有限公司13186333400 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
武汉沃格达生物科技有限公司15071299552 · [email protected]
湖北达豪化工有限公司027-59106191 13986034860 · [email protected]
常州翔龙医药科技有限公司18661161657 · [email protected]
Wuhan Topule Biopharmaceutical Co., Ltd+86-18327326525 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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