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Dipsacus saponin R

CAT: 0013-GTR19266326-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266326-01Size:50 mg
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Description
Dipsacus saponin R (Compound 1) is an orally active triterpenoid saponin identified in Radix Dipsaci. It aids in bone formation and repair by modulating the activity of osteoblasts or inhibiting the function of osteoclasts. Dipsacus saponin R shows potential for research in bone diseases, such as osteoporosis and fracture healing.
CAS Number
931426-37-8
Smiles
C[C@]12C ([C@]3 ([C@@] (C (O) =O) (CC1) CCC (C) (C) C3) [H]) =CC[C@]4 ([C@@]2 (C) CC[C@@]5 ([C@]4 (C) CC[C@H] (O[C@H]6[C@H] (O[C@H]7[C@H] (O) [C@H] (O[C@H]8[C@H] (O) [C@@H] (O[C@H]9[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O9) [C@H] (O) [C@@H] (CO) O8) [C@@H] (O) [C@H] (C) O7) [C@@H] (O) [C@@H] (O) CO6) [C@]5 (CO) C) [H]) [H]
Molecular Formula
C53H86O21
Molecular Weight
1059.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Number931426-37-8
PubChem CID162898644
IUPAC Name(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC53H86O21
Molecular Weight1059.2
XLogP1
Topological Polar Surface Area334
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count21
Rotatable Bond Count11
Heavy Atom Count74
Formal Charge0
Complexity2050
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@H](CO[C@H]4O[C@H]5CC[C@]6([C@H]([C@]5(C)CO)CC[C@@]7([C@@H]6CC=C8[C@]7(CC[C@@]9([C@H]8CC(CC9)(C)C)C(=O)O)C)C)C)O)O)C)O)CO)O)O)O)O
InChI
InChI=1S/C53H86O21/c1-23-32(57)36(61)37(62)43(68-23)73-41-35(60)28(20-54)70-45(39(41)64)72-40-33(58)24(2)69-44(38(40)63)74-42-34(59)27(56)21-67-46(42)71-31-12-13-49(5)29(50(31,6)22-55)11-14-52(8)30(49)10-9-25-26-19-48(3,4)15-17-53(26,47(65)66)18-16-51(25,52)7/h9,23-24,26-46,54-64H,10-22H2,1-8H3,(H,65,66)/t23-,24-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41-,42+,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
InChIKey
ZHTSRVMZBCRHKP-XTIPJESNSA-N
Chemical Structure
2D Structure
2D structure of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS: 931426-37-8
CID: 162898644
Formula: C53H86O21
MW: 1059.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1059.2
XLogP31
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count21
Rotatable Bond Count11
Exact Mass1058.56615975
Monoisotopic Mass1058.56615975
Topological Polar Surface Area334 Ų
Heavy Atom Count74
Formal Charge0
Complexity2050
Isotope Atom Count0
Defined Atom Stereocenter Count28
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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