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Notoginsenoside D

CAT: 0013-GTR19239385-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239385-02Size:50 mg
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Description
Notoginsenoside D is a triterpenoid saponin found in Panax notoginseng. It is utilized in research for its potential biological activities, with studies in vitro and in vivo investigating its roles in areas such as inflammation and cellular metabolism.
CAS Number
193895-50-0
Smiles
C[C@]12[C@@]3 (C) [C@@] ([C@]4 (C) [C@@] (CC3) (C (C) (C) [C@@H] (O[C@H]5[C@H] (O[C@H]6[C@H] (O[C@H]7[C@H] (O) [C@@H] (O) [C@H] (O) CO7) [C@@H] (O) [C@H] (O) [C@@H] (CO) O6) [C@@H] (O) [C@H] (O) [C@@H] (CO) O5) CC4) [H]) (C[C@@H] (O) [C@@]1 ([C@@] ([C@@] (O[C@@H]8O[C@H] (CO[C@@H]9O[C@H] (CO[C@H]%10[C@H] (O) [C@@H] (O) [C@H] (O) CO%10) [C@@H] (O) [C@H] (O) [C@H]9O) [C@@H] (O) [C@H] (O) [C@H]8O) (CCC=C (C) C) C) (CC2) [H]) [H]) [H]
Molecular Formula
C64H108O31
Molecular Weight
1373.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Notoginsenoside D

Notoginsenoside D has been reported in Panax pseudoginseng with data available.

CAS Number193895-50-0
PubChem CID101704409
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(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-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Molecular FormulaC64H108O31
Molecular Weight1373.5
XLogP-3.3
Topological Polar Surface Area495
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count31
Rotatable Bond Count20
Heavy Atom Count95
Formal Charge0
Complexity2540
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]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O)C
InChI
InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-51(83)45(77)43(75)33(91-57)24-87-55-50(82)44(76)42(74)32(90-55)23-86-54-48(80)38(70)28(68)21-84-54)26-11-16-63(7)37(26)27(67)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)92-58-52(46(78)40(72)30(19-65)88-58)94-59-53(47(79)41(73)31(20-66)89-59)93-56-49(81)39(71)29(69)22-85-56/h10,26-59,65-83H,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-,59-,61-,62+,63+,64-/m0/s1
InChIKey
UIFSQNKEIFIEJO-SQQCDOLMSA-N
Chemical Structure
2D Structure
2D structure of Notoginsenoside D
CAS: 193895-50-0
CID: 101704409
Formula: C64H108O31
MW: 1373.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1373.5
XLogP3-3.3
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count31
Rotatable Bond Count20
Exact Mass1372.6874566
Monoisotopic Mass1372.6874566
Topological Polar Surface Area495 Ų
Heavy Atom Count95
Formal Charge0
Complexity2540
Isotope Atom Count0
Defined Atom Stereocenter Count38
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TN1105Notoginsenoside S
T5761-01Notoginsenoside Ft1
TN8463-01Notoginsenoside FP1
300694Notoginsenoside R1
300692Notoginsenoside Fd
HY-N10151-01Notoginsenoside R3

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