Beta-Hederin

CAT: 0926-FH73914-05Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-FH73914-05Size:25 mg

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CAS Number

35790-95-5

MDL Number

MFCD26960932

Smiles

C[C@H]1[C@@H] ([C@H] ([C@H] ([C@@H] (O1) O[C@@H]2[C@H] ([C@H] (CO[C@H]2O[C@H]3CC[C@]4 ([C@H] (C3 (C) C) CC[C@@]5 ([C@@H]4CC=C6[C@]5 (CC[C@@]7 ([C@H]6CC (CC7) (C) C) C (=O) O) C) C) C) O) O) O) O) O

Controlled

Chemical Information

Beta-Hederin

Beta-Hederin is a triterpenoid.

CAS Number	35790-95-5
PubChem CID	441929
IUPAC Name	(4aS,6aR,6aS,6bR,8aR,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-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Formula	C41H66O11
Molecular Weight	735.0
XLogP	4.9
Topological Polar Surface Area	175
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Heavy Atom Count	52
Formal Charge	0
Complexity	1410

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O

InChI

InChI=1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1

InChIKey

IBAJNOZMACNWJD-HVUPOBLPSA-N

Chemical Structure

2D Structure

CAS: 35790-95-5

CID: 441929

Formula: C41H66O11

MW: 735.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	735.0
XLogP3	4.9
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	734.46051292
Monoisotopic Mass	734.46051292
Topological Polar Surface Area	175 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1410
Isotope Atom Count	0
Defined Atom Stereocenter Count	17
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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Catalog	Name
MBS5750299	Beta-Hederin
TB0702-0100	Hederin
S3914-5mg	α-Hederin
T3S0205	β-Hederin
371531	Hederin, α- discontinued
MBS3840465-01	alpha-Hederin

Beta-Hederin

Chemical Information

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