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3alpha-Acetyloxy-25-hydroxyolean-12-en-28-oic acid

CAT: 0013-GTR19269382Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269382Size:5 mg
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Description
3alpha-Acetyloxy-25-hydroxyolean-12-en-28-oic acid
CAS Number
469895-08-7
Purity
>=98%
Molecular Formula
C32H50O5
Molecular Weight
514.8
Notes
For research use only.

Chemical Information

3alpha-Acetyloxy-25-hydroxyolean-12-en-28-oic acid

3alpha-Acetoxy-25-hydroxyoleana-12-ene-28-oic acid has been reported in Liquidambar formosana with data available.

CAS Number469895-08-7
PubChem CID15542279
IUPAC Name(4aS,6aS,6aS,6bR,8aR,10R,12aS,14bS)-10-acetyloxy-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC32H50O5
Molecular Weight514.7
XLogP6.8
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity1010
SMILES
CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)CO
InChI
InChI=1S/C32H50O5/c1-20(34)37-25-11-13-32(19-33)23(28(25,4)5)10-12-30(7)24(32)9-8-21-22-18-27(2,3)14-16-31(22,26(35)36)17-15-29(21,30)6/h8,22-25,33H,9-19H2,1-7H3,(H,35,36)/t22-,23-,24-,25+,29+,30+,31-,32+/m0/s1
InChIKey
XCIPRGJABIWVJT-QMHNVBCKSA-N
Chemical Structure
2D Structure
2D structure of 3alpha-Acetyloxy-25-hydroxyolean-12-en-28-oic acid
CAS: 469895-08-7
CID: 15542279
Formula: C32H50O5
MW: 514.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.7
XLogP36.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass514.36582469
Monoisotopic Mass514.36582469
Topological Polar Surface Area83.8 Ų
Heavy Atom Count37
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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