Saikosaponin D

CAT: 1568-C11037-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:1568-C11037-01Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

20874-52-6

SKU

C11037-1mg

Target

ATPase

Applications

Transmembrane Transporters

Smiles

CC1OC (OC2CCC3 (C) C (CCC4 (C) C3C=CC56OCC7 (CCC (C) (C) CC57) C (O) CC46C) C2 (C) CO) C (O) C (OC8OC (CO) C (O) C (O) C8O) C1O

Molecular Formula

C42H68O13

Additionnal Information

Saikosaponin D, a calcium mobilizing agent (SERCA inhibitor), is a type of Saponin derivative, which is a component extracted from Bupleurum falactum. Saikosaponin D has anti-cancer activities.

Storage Conditions

3 years -20°C powder

Chemical Information

Saikosaponin D

saikosaponin d has been reported in Bupleurum chinense, Bupleurum rockii, and other organisms with data available.

CAS Number	20874-52-6
PubChem CID	107793
IUPAC Name	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Formula	C42H68O13
Molecular Weight	781.0
XLogP	2.5
Topological Polar Surface Area	208
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	6
Heavy Atom Count	55
Formal Charge	0
Complexity	1490

SMILES

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O

InChI

InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1

InChIKey

KYWSCMDFVARMPN-LCSVLAELSA-N

Chemical Structure

2D Structure

CAS: 20874-52-6

CID: 107793

Formula: C42H68O13

MW: 781.0

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	781.0
XLogP3	2.5
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	6
Exact Mass	780.46599222
Monoisotopic Mass	780.46599222
Topological Polar Surface Area	208 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	1490
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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