Cimiside B

CAT: 0931-T13614-01Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No

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CAT#:0931-T13614-01Size:1 mL - 10 mM (in DMSO)

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CAS Number

152685-91-1

Target

Others

Related Pathways

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Bioactivity

Cimiside B, a glycoside alkaloid, is isolated from the rhizome of [Cimicifuga dahurica].

Smiles

[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O[C@]8([H])OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2

Molecular Formula

C40H64O13

Molecular Weight

752.93

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Cimiside B

isolated from rhizome of Cimicifuga dahurica; structure in first source

CAS Number	152685-91-1
PubChem CID	91895424
IUPAC Name	(2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-4-yl]oxyoxane-3,4,5-triol
Molecular Formula	C40H64O13
Molecular Weight	752.9
XLogP	2.2
Topological Polar Surface Area	197
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	5
Heavy Atom Count	53
Formal Charge	0
Complexity	1460

SMILES

C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)C)O2)C(C)(C)O

InChI

InChI=1S/C40H64O13/c1-18-14-21-30(35(4,5)47)53-40(52-21)29(18)36(6)12-13-39-17-38(39)11-10-24(34(2,3)22(38)8-9-23(39)37(36,7)33(40)46)50-32-27(45)28(20(42)16-49-32)51-31-26(44)25(43)19(41)15-48-31/h18-33,41-47H,8-17H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,36-,37-,38-,39+,40+/m1/s1

InChIKey

FQXVWSGUAKXSLO-CKLOPMIDSA-N

Chemical Structure

2D Structure

CAS: 152685-91-1

CID: 91895424

Formula: C40H64O13

MW: 752.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	752.9
XLogP3	2.2
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	5
Exact Mass	752.43469209
Monoisotopic Mass	752.43469209
Topological Polar Surface Area	197 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1460
Isotope Atom Count	0
Defined Atom Stereocenter Count	21
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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