3-((O-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-hexopyra-nosyl)oxy)-12,14-dihydroxy-cardanolid, (3 beta, 5 beta,12 beta)-
3-((2,6-Dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl)oxy)-12,14-dihydroxycardanolide
Grundinformationen
- CAS
5297-10-9- Standard-SMILES
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7COC(=O)C7)CCC65O)C4)OC3C)OC2C)CC(O)C1O- InChIKey
QYVJGQUFXQMOOE-UHFFFAOYSA-N- Summenformel
- C41H66O14
- Durchschnittliche Molmasse
- 783 g/mol
- Monoisotopische Masse
- 782,44525677
Namen und Bezeichner
- Bevorzugter Name
- 3-((2,6-Dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl)oxy)-12,14-dihydroxycardanolide
- IUPAC
- 4-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
- Lokaler Name
- 3-((O-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-hexopyra-nosyl)oxy)-12,14-dihydroxy-cardanolid, (3 beta, 5 beta,12 beta)-
- Englischer Name
- 20,22-Dihydrodigoxin
- Summenformel
- C41H66O14
- Molmasse
- 782.95
Namen und Synonyme
DTXSID40967441RefChem:1066273DTXCID5013950413-((2,6-Dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl)oxy)-12,14-dihydroxycardanolide20,22-Dihydrodigoxin4-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-oneFAA29710C41H66O14NS00045351(3beta,5beta,12beta)-3-[(O-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-cardanolide4-[3-[5-[5-(4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]tetrahydrofuran-2-onedihydrodigoxin
Weitere Namen anzeigen
Brn 1339019Einecs 226-144-6(20R)-DihydrodigoxinDigoxin, dihydro- (6ci)12β,14β-Dihydroxy-5β-cardanolide-3β-yl 4-O-[4-O-(2,6-dideoxy-β-D-altropyranosyl)-2,6-dideoxy-β-D-altropyranosyl]-2,6-dideoxy-β-D-altropyranoside3β-[[4-O-[4-O-(2,6-Dideoxy-β-D-ribo-hexopyranosyl)-2,6-dideoxy-β-D-ribo-hexopyranosyl]-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-12β,14-dihydroxy-5β-cardanolideCardanolide, 3-[(O-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]-12,14-dihydroxy-, (3β,5β,12β)-Cardanolide, 3-((o-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)-
Datenbank-Bezeichner
- CAS
5297-10-9- PubChem CID
- 92217
- DTXSID
DTXSID40967441
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 203 Ų
- H-Brücken-Donoren
- 6
- H-Brücken-Akzeptoren
- 14
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 55
- Formalladung
- 0
- Komplexität
- 1.390
Experimentelle und physikochemische Eigenschaften
LogP
1.36
1.25
Endocrine DisruptorsPotential endocrine disrupting compound
Physikochemische Eigenschaften
- Schmelzpunkt
- 163 °C · 163 °C
- Siedepunkt
- 924.2 · 924.2±65.0 °C(Predicted)
- Dichte
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly), Pyridine (Slightly)
- Aggregatzustand
- Solid
- pka
- 13.5 · 13.50±0.70(Predicted)
- Farbe
- White to Off-White
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Anbieter7 Anbieter
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
BOC Sciences16314854226 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
Ergänzende Hinweise
DefinitionChEBI: A cardanolide glycoside that is the 20,22-dihydro derivative of digoxin.
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