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23-Hydroxymangiferonic acid

CAT: 0013-GTR19182581Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182581Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
23-Hydroxymangiferonic acid
CAS Number
232266-08-9
Smiles
[H][C@@]1 (CC[C@@]2 (C) [C@]3 ([H]) CC[C@]4 ([H]) [C@]5 (C[C@@]35CC[C@]12C) CCC (=O) C4 (C) C) [C@H] (C) CC (O) \C=C (/C) C (O) =O
Molecular Formula
C30H46O4
Molecular Weight
470.694
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

23-Hydroxymangiferonic acid

(24E)-3-oxo-23-hydroxycycloart-24-en-26-oic acid is a triterpenoid.

CAS Number232266-08-9
PubChem CID45271778
IUPAC Name(E,6R)-4-hydroxy-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
Molecular FormulaC30H46O4
Molecular Weight470.7
XLogP6.9
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity934
SMILES
C[C@H](CC(/C=C(\C)/C(=O)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C
InChI
InChI=1S/C30H46O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-23,31H,7-15,17H2,1-6H3,(H,33,34)/b19-16+/t18-,20?,21-,22+,23+,27-,28+,29-,30+/m1/s1
InChIKey
WQMAGDSBYCIARL-VXEOXPBSSA-N
Chemical Structure
2D Structure
2D structure of 23-Hydroxymangiferonic acid
CAS: 232266-08-9
CID: 45271778
Formula: C30H46O4
MW: 470.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.7
XLogP36.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass470.33960994
Monoisotopic Mass470.33960994
Topological Polar Surface Area74.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity934
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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