Hederacoside C

CAT: 0926-OH32563-02Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0926-OH32563-02Size:500 mg

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CAS Number

14216-03-6

Synonyms

Akebiasaponin PK; Tauroside H2; Hederoside H; Astrantiasaponin H

MDL Number

MFCD00198062

Smiles

C[C@H]1[C@@H] ([C@H] ([C@H] ([C@@H] (O1) O[C@@H]2[C@H] (O[C@H] ([C@@H] ([C@H]2O) O) OC[C@@H]3[C@H] ([C@@H] ([C@H] ([C@@H] (O3) OC (=O) [C@@]45CC[C@@]6 (C (=CC[C@H]7[C@]6 (CC[C@@H]8[C@@]7 (CC[C@@H] ([C@@]8 (C) CO) O[C@H]9[C@@H] ([C@H] ([C@H] (CO9) O) O) O[C@H]1[C@@H] ([C@@H] ([C@H] ([C@@H] (O1) C) O) O) O) C) C) [C@@H]4CC (CC5) (C) C) C) O) O) O) CO) O) O) O

Molecular Formula

C59H96O26

Molecular Weight

1,221.38 g/mol

Controlled

Chemical Information

Hederacoside C

Kalopanaxsaponin B is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester and a triterpenoid saponin. It is functionally related to a hederagenin.

CAS Number	14216-03-6
PubChem CID	11491905
IUPAC Name	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular Formula	C59H96O26
Molecular Weight	1221.4
XLogP	-2
Topological Polar Surface Area	413
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	14
Heavy Atom Count	85
Formal Charge	0
Complexity	2370

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O

InChI

InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1

InChIKey

RYHDIBJJJRNDSX-MCGLQMIESA-N

Chemical Structure

2D Structure

CAS: 14216-03-6

CID: 11491905

Formula: C59H96O26

MW: 1221.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1221.4
XLogP3	-2
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	14
Exact Mass	1220.61898316
Monoisotopic Mass	1220.61898316
Topological Polar Surface Area	413 Å²
Heavy Atom Count	85
Formal Charge	0
Complexity	2370
Isotope Atom Count	0
Defined Atom Stereocenter Count	33
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Hederacoside C

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