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Isoescin Ib

Isoescin Ib structure

CAS No:
219944-46-4
Formula:
C55H86O24
Chemical Name:
Isoescin Ib
Synonyms:
(3beta,4beta,16alpha,21beta,22alpha)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosiduronic acid;Aescin D;Escin IVb;Isoescin Ib;Isoescin IB(Isoaescin IB)
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Isoescin IB, isolated from horse chestnut tree seeds, is an isomer of Escin IB. Isoescin IB and Escin IB are the chief active ingredients in escin[1].

Isoescin Ib Basic Attributes

Molecular Weight：

1131.25694

Exact Mass：

1130.550903

UNII：

63505RAS3F

Characteristics

PSA：

388

XLogP3：

2.17

Density：

1.5±0.1 g/cm3

Boiling Point：

1148.1±65.0 °C at 760 mmHg

Flash Point：

314.2±27.8 °C

Refractive Index：

1.628

Computed Properties

Molecular Weight:1131.3
XLogP3:0.1
Hydrogen Bond Donor Count:13
Hydrogen Bond Acceptor Count:24
Rotatable Bond Count:16
Exact Mass:1130.55090361
Monoisotopic Mass:1130.55090361
Topological Polar Surface Area:388
Heavy Atom Count:79
Complexity:2300
Defined Atom Stereocenter Count:27
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes