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Pomolic acid 3-acetate

CAT: 0013-GTR19220286-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19220286-01Size:5 mg
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Description
Pomolic Acid 3-Acetate is a triterpenoid derivative with antitubercular activity, demonstrating an MIC of 32 μM against M. tuberculosis H37Rv. It serves as a research tool for studying novel anti-infective mechanisms in vitro and has been investigated for its potential in tuberculosis drug discovery.
CAS Number
15914-62-2
Field of Research
Infectious Disease & Virology
Smiles
C (O) (=O) [C@]12[C@] (C=3[C@@] (C) (CC1) [C@@]4 (C) [C@] (CC3) ([C@]5 (C) [C@@] (CC4) (C (C) (C) [C@@H] (OC (C) =O) CC5) [H]) [H]) ([C@] (C) (O) [C@H] (C) CC2) [H]
Molecular Formula
C32H50O5
Molecular Weight
514.74
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pomolic acid 3-acetate

3-O-Acetylpomolic acid has been reported in Polylepis racemosa, Morinda citrifolia, and Anaphalis margaritacea with data available.

CAS Number15914-62-2
PubChem CID21146079
IUPAC Name(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC32H50O5
Molecular Weight514.7
XLogP6.5
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count37
Formal Charge0
Complexity1030
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C32H50O5/c1-19-11-16-32(26(34)35)18-17-29(6)21(25(32)31(19,8)36)9-10-23-28(5)14-13-24(37-20(2)33)27(3,4)22(28)12-15-30(23,29)7/h9,19,22-25,36H,10-18H2,1-8H3,(H,34,35)/t19-,22+,23-,24+,25-,28+,29-,30-,31-,32+/m1/s1
InChIKey
KIJYSICAJWQCER-LKZNCAPQSA-N
Chemical Structure
2D Structure
2D structure of Pomolic acid 3-acetate
CAS: 15914-62-2
CID: 21146079
Formula: C32H50O5
MW: 514.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.7
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass514.36582469
Monoisotopic Mass514.36582469
Topological Polar Surface Area83.8 Ų
Heavy Atom Count37
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count10
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

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A22439-10Pomolic acid 10mg
A22439-5Pomolic acid 5mg
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