Cimicifugoside H-1

CAT: 0931-TN1494-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-TN1494-01Size:1 mg

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CAS Number

163046-73-9

Target

Others

Related Pathways

Others

Purity

0.9991

Bioactivity

Cimicifugoside H1 shows the protective function to cerebral neuron during cerebral ischemia.

Smiles

[H][C@]1([C@H](C)CC(=O)[C@@H]2OC2(C)C)C(=O)C[C@@]2(C)C3=CC[C@]4([H])[C@]5(C[C@@]35[C@@H](O)C[C@]12C)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C4(C)C

Molecular Formula

C35H52O9

Molecular Weight

616.78

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Cimicifugoside H1

cimicifugoside H1 has been reported in Actaea elata, Actaea racemosa, and Actaea simplex with data available.

CAS Number	163046-73-9
PubChem CID	15241163
IUPAC Name	(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
Molecular Formula	C35H52O9
Molecular Weight	616.8
XLogP	1.8
Topological Polar Surface Area	146
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Heavy Atom Count	44
Formal Charge	0
Complexity	1290

SMILES

C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2(C[C@@H]([C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C

InChI

InChI=1S/C35H52O9/c1-17(12-18(36)28-31(4,5)44-28)25-19(37)13-32(6)22-9-8-21-30(2,3)24(43-29-27(41)26(40)20(38)15-42-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-41H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1

InChIKey

PYBFXJMIKJNNAJ-GLWILYKISA-N

Chemical Structure

2D Structure

CAS: 163046-73-9

CID: 15241163

Formula: C35H52O9

MW: 616.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	616.8
XLogP3	1.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	616.36113323
Monoisotopic Mass	616.36113323
Topological Polar Surface Area	146 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1290
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
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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TBZ2558	Cimicifugoside
444559-01	Cimicifugoside M
GTR19155988-01	Cimicifugoside H1
GTR19221987-01	Cimicifugoside H2
HY-N9331	Cimicifugoside H-1
HY-N7582-01	Cimicifugoside H-2

Cimicifugoside H-1

Chemical Information

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