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Protoescigenin

CAT: 0013-GTR19183198-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19183198-02Size:5 mg
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Description
Protoescigenin, a sapogenin derived from horse chestnut saponins, serves as a key substrate for synthetic chemistry studies, particularly in developing selective protection strategies. It is utilized in pharmacological research to explore triterpenoid biosynthesis and bioactivity in experimental models.
CAS Number
20853-07-0
Product Name Alternative
Protoescigenin
Purity
99.40% (May vary between batches)
Solubility
10% DMSO+90% Corn Oil:2 mg/mL (3.95 mM) ; DMSO:45 mg/mL (88.81 mM)
Smiles
C (O) [C@]12[C@] (C=3[C@@] (C) (C[C@H]1O) [C@@]4 (C) [C@] (CC3) ([C@]5 (C) [C@@] (CC4) ([C@] (CO) (C) [C@@H] (O) CC5) [H]) [H]) (CC (C) (C) [C@@H] (O) [C@@H]2O) [H]
Molecular Formula
C30H50O6
Molecular Weight
506.71
Storage Conditions
Store at low temperature | Powder: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

Protoescigenin

protoescigenin has been reported in Aesculus indica with data available.

CAS Number20853-07-0
PubChem CID15560300
IUPAC Name(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
Molecular FormulaC30H50O6
Molecular Weight506.7
XLogP4
Topological Polar Surface Area121
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count36
Formal Charge0
Complexity932
SMILES
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)CO)O
InChI
InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,26-,27+,28+,29+,30-/m0/s1
InChIKey
VKJLHZZPVLQJKG-JAGYOTNFSA-N
Chemical Structure
2D Structure
2D structure of Protoescigenin
CAS: 20853-07-0
CID: 15560300
Formula: C30H50O6
MW: 506.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.7
XLogP34
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass506.36073931
Monoisotopic Mass506.36073931
Topological Polar Surface Area121 Ų
Heavy Atom Count36
Formal Charge0
Complexity932
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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