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Notoginsenoside S

CAT: 0804-HY-N5019-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N5019-02Size:5 mg
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Description
Notoginsenoside S is a compound isolated from Panax notoginseng.
CAS Number
575446-95-6
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/notoginsenoside-s.html
Purity
98.84
Solubility
10 mM in DMSO
Smiles
C[C@]12[C@]3([C@@]([C@H](O)C[C@]1([H])[C@@]4([C@@](C(C)([C@@H](O[C@@]5([H])[C@@H]([C@H]([C@H](O)[C@@H](CO)O5)O)O[C@@]6([H])[C@@H]([C@H]([C@H](O)[C@@H](CO)O6)O)O[C@@]7([H])[C@@H]([C@H]([C@H](O)CO7)O)O)CC4)C)([H])CC2)C)([H])[C@]([C@@](CC/C=C(C)/C)(C)O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO[C@@H]9O[C@@H](CO[C@H]%10[C@@H]([C@H]([C@H](O)CO%10)O)O)[C@H](O)[C@H]9O)([H])CC3)C
Molecular Formula
C63H106O30
Molecular Weight
1343.50
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Notoginsenoside S

Notoginsenoside S has been reported in Panax pseudoginseng and Panax notoginseng with data available.

CAS Number575446-95-6
PubChem CID21674165
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
Molecular FormulaC63H106O30
Molecular Weight1343.5
XLogP-2.7
Topological Polar Surface Area475
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count30
Rotatable Bond Count20
Heavy Atom Count93
Formal Charge0
Complexity2480
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)C
InChI
InChI=1S/C63H106O30/c1-25(2)10-9-14-63(8,93-56-50(81)44(75)42(73)32(89-56)24-85-54-49(80)43(74)33(88-54)23-84-53-47(78)38(69)28(67)21-82-53)26-11-16-62(7)37(26)27(66)18-35-60(5)15-13-36(59(3,4)34(60)12-17-61(35,62)6)90-57-51(45(76)40(71)30(19-64)86-57)92-58-52(46(77)41(72)31(20-65)87-58)91-55-48(79)39(70)29(68)22-83-55/h10,26-58,64-81H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53-,54+,55-,56-,57-,58-,60-,61+,62+,63-/m0/s1
InChIKey
AZIGQTILUNTIQH-RJLRDNOXSA-N
Chemical Structure
2D Structure
2D structure of Notoginsenoside S
CAS: 575446-95-6
CID: 21674165
Formula: C63H106O30
MW: 1343.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1343.5
XLogP3-2.7
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count30
Rotatable Bond Count20
Exact Mass1342.67689196
Monoisotopic Mass1342.67689196
Topological Polar Surface Area475 Ų
Heavy Atom Count93
Formal Charge0
Complexity2480
Isotope Atom Count0
Defined Atom Stereocenter Count37
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19242974Notoginsenoside A
CS-BS-00190Notoginsenoside Fe
MDA74177-01Notoginsenoside R4
TN1105Notoginsenoside S
T5761-01Notoginsenoside Ft1
TN8463-01Notoginsenoside FP1
300694Notoginsenoside R1
300692Notoginsenoside Fd
GTR19183267Notoginsenoside T5
M29199-01Notoginsenoside FP2

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