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27-Hydroxymangiferonic acid

CAT: 0926-FAA13266Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FAA13266Size:5 mg
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CAS Number
5132-66-1
MDL Number
MFCD26406057
Smiles
CC (CCC=C (CO) C (=O) O) C1CCC2 (C1 (CCC34C2CCC5C3 (C4) CCC (=O) C5 (C) C) C) C
Molecular Formula
C30H46O4
Molecular Weight
470.7 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

27-Hydroxymangiferonic acid

(2E,6R)-2-(hydroxymethyl)-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]hept-2-enoic acid has been reported in Apis mellifera and Propolis with data available.

CAS Number5132-66-1
PubChem CID45270932
IUPAC Name(E,6R)-2-(hydroxymethyl)-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 Count6
Heavy Atom Count34
Formal Charge0
Complexity919
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)CCC(=O)C5(C)C)C)C
InChI
InChI=1S/C30H46O4/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/h8,19,21-23,31H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1
InChIKey
VEPCBVRKVVOSDM-KCHVJCDVSA-N
Chemical Structure
2D Structure
2D structure of 27-Hydroxymangiferonic acid
CAS: 5132-66-1
CID: 45270932
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 Count6
Exact Mass470.33960994
Monoisotopic Mass470.33960994
Topological Polar Surface Area74.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity919
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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