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Aescin IIA 25mg

CAT: 0628-A14789-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A14789-25Size:25 mg
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CAS Number
158732-55-9

Chemical Information

Escin IIa

Escin IIa has been reported in Aesculus hippocastanum with data available.

CAS Number158732-55-9
PubChem CID10079858
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC54H84O23
Molecular Weight1101.2
XLogP0.7
Topological Polar Surface Area368
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count23
Rotatable Bond Count15
Heavy Atom Count77
Formal Charge0
Complexity2240
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
InChI
InChI=1S/C54H84O23/c1-10-23(2)45(69)77-42-43(71-24(3)58)54(22-57)26(17-49(42,4)5)25-11-12-30-50(6)15-14-32(51(7,21-56)29(50)13-16-52(30,8)53(25,9)18-31(54)60)73-48-40(75-46-36(64)33(61)27(59)20-70-46)38(66)39(41(76-48)44(67)68)74-47-37(65)35(63)34(62)28(19-55)72-47/h10-11,26-43,46-48,55-57,59-66H,12-22H2,1-9H3,(H,67,68)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40+,41-,42-,43-,46-,47-,48+,50-,51+,52+,53+,54-/m0/s1
InChIKey
MLLNRQWNTKNRGQ-XRANQTOGSA-N
Chemical Structure
2D Structure
2D structure of Escin IIa
CAS: 158732-55-9
CID: 10079858
Formula: C54H84O23
MW: 1101.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1101.2
XLogP30.7
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count23
Rotatable Bond Count15
Exact Mass1100.54033892
Monoisotopic Mass1100.54033892
Topological Polar Surface Area368 Ų
Heavy Atom Count77
Formal Charge0
Complexity2240
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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