Saikosaponin A

CAT: 0572-TRC-S083900-1MGSize: 1 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-S083900-1MGSize:1 mg

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CAS Number

20736-09-8

Hazard Statement

Causes skin irritation.

Smiles

C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3CCC4(C)C(CCC5(C)C4C=CC67OCC8(CCC(C)(C)CC68)[C@@H](O)CC57C)[C@]3(C)CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

Molecular Formula

C42 H68 O13

Molecular Weight

780.98

InChI

InChI=1S/C42H68O13/c1-21-28(46)30(48)31(49)34(52-21)55-33-29(47)22(18-43)53-35(32(33)50)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

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

Saikosaponin A

Saikosaponin A is a saikosaponin.

CAS Number	20736-09-8
PubChem CID	167928
IUPAC Name	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,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-MSSMMRRTSA-N

Chemical Structure

2D Structure

CAS: 20736-09-8

CID: 167928

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

Alternative Products

Catalog	Name
OS09826-01	Saikosaponin A

Saikosaponin A

Chemical Information

Alternative Products

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