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Oleanolic acid derivative 1

CAT: 0931-T19494-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T19494-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1724-18-1
Target
Others
Related Pathways
Others
Bioactivity
Oleanolic acid derivative 1 is a modified form of oleanolic acid.
Smiles
C(OC)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(=C(C)C)CC5)[H])[H])(CC(C)(C)CC2)[H]
Molecular Formula
C31H48O2
Molecular Weight
452.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Oleanolic acid derivative 1
CAS Number1724-18-1
PubChem CID10718479
IUPAC Namemethyl (3aR,5aR,5bS,7aS,11aS,13aR,13bS)-5a,5b,10,10,13b-pentamethyl-3-propan-2-ylidene-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
Molecular FormulaC31H48O2
Molecular Weight452.7
XLogP8.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity919
SMILES
CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)C)C
InChI
InChI=1S/C31H48O2/c1-20(2)21-11-13-28(5)22(21)12-14-30(7)25(28)10-9-23-24-19-27(3,4)15-17-31(24,26(32)33-8)18-16-29(23,30)6/h9,22,24-25H,10-19H2,1-8H3/t22-,24-,25+,28-,29+,30+,31-/m0/s1
InChIKey
IOPWKRLDGMBGCA-BUESHWSCSA-N
Chemical Structure
2D Structure
2D structure of Oleanolic acid derivative 1
CAS: 1724-18-1
CID: 10718479
Formula: C31H48O2
MW: 452.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.7
XLogP38.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass452.365430770
Monoisotopic Mass452.365430770
Topological Polar Surface Area26.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity919
Isotope Atom Count0
Defined Atom Stereocenter Count7
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
MBS3846444-01Oleanolic acid derivative 1
GTR19202632-01Oleanolic acid derivative 2
A22012-100Oleanolic acid derivative 2 100mg
A22012-50Oleanolic acid derivative 2 50mg
A22022-50Oleanolic acid derivative 1 50mg
A22022-5Oleanolic acid derivative 1 5mg
A22012-5Oleanolic acid derivative 2 5mg
A22022-100Oleanolic acid derivative 1 100mg
A22022-10Oleanolic acid derivative 1 10mg
A22012-10Oleanolic acid derivative 2 10mg

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