Isoescin IB

CAT: 1596-AR-I01831-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I01831-02Size:25 Units

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CAS Number

219944-46-4

Synonyms

Isoescin IB

Molecular Formula

C55H86O24

Molecular Weight

1131.27

API Name

Isoescin

Chemical Information

Isoescin IB

isoescin ib has been reported in Aesculus chinensis and Aesculus hippocastanum with data available.

CAS Number	219944-46-4
PubChem CID	6476033
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-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-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Molecular Formula	C55H86O24
Molecular Weight	1131.3
XLogP	0.1
Topological Polar Surface Area	388
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	16
Heavy Atom Count	79
Formal Charge	0
Complexity	2300

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]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O

InChI

InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1

InChIKey

YOSIWGSGLDDTHJ-OXPBSUTMSA-N

Chemical Structure

2D Structure

CAS: 219944-46-4

CID: 6476033

Formula: C55H86O24

MW: 1131.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
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 Å²
Heavy Atom Count	79
Formal Charge	0
Complexity	2300
Isotope Atom Count	0
Defined Atom Stereocenter Count	27
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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M21793-01	Isoescin IB
HY-N0557R	Isoescin IB (Standard)
HY-N0556R	Isoescin IA (Standard)

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Chemical Information

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