sitoindoside IV

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Basic information

CAS: 98941-86-7
Standard SMILES: CCCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(O)C(O)C1OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O
InChIKey: IWPRSBXDWFAINE-UHFFFAOYSA-N
Molecular formula: C57H100O12
Average molar mass: 977.4 g/mol
Monoisotopic mass: 976.72147862

Overview

isolated from Musa paradisiaca

Names & identifiers

Preferred name: sitoindoside IV
IUPAC: [2-[[6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate
English name: sitoindoside IV
Molecular formula: C57H100O12
Molecular weight: 977.4

Names & synonyms

Sitoindoside IVSitoindoside-IV98941-86-73-(2''-O-palmitoyl-myo-inosityl-(1''-6')-glucopyranoside)sitosterolRefChem:183253Sitosterol 3-(2''-O-palmitoyl-myo-inosityl-(1''-6'))-beta-D-glucopyranosidestigmast-5-en-3-yl 6-o-[2-(hexadecanoyloxy)-3,4,5,6-tetrahydroxycyclohexyl]hexopyranoside[2-[[6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoateDTXSID60912978beta-D-Glucopyranoside, (3-beta)-stigmast-5-en-3-yl 6-O-(2,3,4,5-tetrahydroxy-6-((1-oxohexadecyl)oxy)cyclohexyl)-, (1S-(1-alpha,2-beta,3-alpha,4-beta,5-alpha,6-alpha))-beta-D-Glucopyranoside, (3beta)-stigmast-5-en-3-yl 6-O-(2,3,4,5-tetrahydroxy-6-((1-oxohexadecyl)oxy)cyclohexyl)-, (1S-(1alpha,2beta,3alpha,4beta,5alpha,6alpha))-

Database identifiers

CAS: 98941-86-7
PubChem CID: 127197

Properties

Computed structural properties

XLogP: 12.4
Topological polar surface area: 196 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 12
Rotatable bonds: 27
Heavy atoms: 69
Formal charge: 0
Complexity: 1,580

Physicochemical properties

Boiling point: 920.573 · 920.573±65.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.157 · 1.157±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 12.81 · 12.810±0.70(predicted)

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Compound notes

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