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1-Dehydroxy-23-deoxojessic acid

CAT: 0013-GTR19180124Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19180124Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
1-Dehydroxy-23-deoxojessic acid (CAS 149252-87-9) is a natural compound used in life science research. It serves as a biochemical tool for in vitro studies, particularly in investigations related to plant-derived triterpenoid pathways and their biological activities.
CAS Number
149252-87-9
Smiles
CC (C) C (=C) CC[C@@H] (C) [C@H]1CC[C@@]2 (C) [C@@H]3CC[C@@H]4[C@]5 (C[C@@]35CC[C@]12C) CC[C@H] (O) [C@@]4 (C) C (O) =O
Molecular Formula
C31H50O3
Molecular Weight
470.73
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3beta,5xi,8xi,9xi,10xi,17xi)-3-Hydroxy-24-methylidene-9,19-cyclolanostan-28-oate
CAS Number149252-87-9
PubChem CID50986163
IUPAC Name(6S,7S,12S,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
Molecular FormulaC31H49O3-
Molecular Weight469.7
XLogP10.2
Topological Polar Surface Area60.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge-1
Complexity872
SMILES
C[C@H](CCC(=C)C(C)C)C1CC[C@@]2([C@@]1(CCC34C2CCC5C3(C4)CC[C@@H]([C@@]5(C)C(=O)[O-])O)C)C
InChI
InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/p-1/t21-,22?,23?,24?,25+,27-,28+,29+,30?,31?/m1/s1
InChIKey
RLRGKMMFFVWPHT-IJTKOOHQSA-M
Chemical Structure
2D Structure
2D structure of (3beta,5xi,8xi,9xi,10xi,17xi)-3-Hydroxy-24-methylidene-9,19-cyclolanostan-28-oate
CAS: 149252-87-9
CID: 50986163
Formula: C31H49O3-
MW: 469.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.7
XLogP310.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass469.36817042
Monoisotopic Mass469.36817042
Topological Polar Surface Area60.4 Ų
Heavy Atom Count34
Formal Charge-1
Complexity872
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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