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27-Hydroxyisomangiferolic acid

CAT: 0013-GTR19277904-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277904-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
27-Hydroxyisomangiferolic acid is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
123563-64-4
Smiles
[H][C@@]1 (CC[C@@]2 (C) [C@]3 ([H]) CC[C@]4 ([H]) [C@]5 (C[C@@]35CC[C@]12C) CC[C@@H] (O) C4 (C) C) [C@H] (C) CC\C=C (/CO) C (O) =O
Molecular Formula
C30H48O4
Molecular Weight
472.71
Notes
For research use only.

Chemical Information

(E,6R)-2-(hydroxymethyl)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid

(24E)-3alpha,27-Dihydroxycycloarta-24-ene-26-oic acid has been reported in Mangifera indica and Propolis with data available.

CAS Number123563-64-4
PubChem CID14314564
IUPAC Name(E,6R)-2-(hydroxymethyl)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
Molecular FormulaC30H48O4
Molecular Weight472.7
XLogP7.2
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity877
SMILES
C[C@H](CC/C=C(\CO)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@H](C5(C)C)O)C)C
InChI
InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1
InChIKey
YWPLTMNXKKXXII-CYWJYPAKSA-N
Chemical Structure
2D Structure
2D structure of (E,6R)-2-(hydroxymethyl)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
CAS: 123563-64-4
CID: 14314564
Formula: C30H48O4
MW: 472.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.7
XLogP37.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass472.35526001
Monoisotopic Mass472.35526001
Topological Polar Surface Area77.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity877
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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