O-Isopropylidenedigitoxin

HCID 197877

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Basic information

CAS: 7685-48-5
Standard SMILES: CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(OC2CC3OC(C)(C)OC3C(C)O2)C(C)O1
InChIKey: KFAYAZVXZCHDLA-UHFFFAOYSA-N
Molecular formula: C44H68O13
Average molar mass: 805 g/mol
Monoisotopic mass: 804.46599222

Names & identifiers

Preferred name: O-Isopropylidenedigitoxin
IUPAC: 3-[14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[(2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Names & synonyms

O-IsopropylidenedigitoxinDTXSID30998163RefChem:1093681DTXCID901425157Digitoxin acetonide7685-48-5O-Isopropylidene digitoxinMono-O-isopropylidene digitoxinEINECS 231-690-35-beta-Card-20(22)-enolide, 3-beta-((O-2,6-dideoxy-3,4-O-isopropylidene-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-Card-20(22)-enolide, 3-((O-2,6-dideoxy-3,4-O-(1-methylethylidene)-beta-d-ribo-hexopyranoxyl-(1.4)-O-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1.4)-2,6-dideoxy-beta-d-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-3-{[2,6-Dideoxy-3,4-O-(1-methylethylidene)hexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide

Database identifiers

CAS: 7685-48-5
PubChem CID: 197877
DTXSID: DTXSID30998163
EC Number: 231-690-3

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 161 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 13
Rotatable bonds: 7
Heavy atoms: 57
Formal charge: 0
Complexity: 1,540

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