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Eburicoic acid

CAT: 0127-BUP00221-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00221-02Size:2 mg
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CAS Number
560-66-7
Synonyms
Eburicoicacid, MFCD00238594, ZINC4655149
Purity
=95%
Smiles
[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@@H](CCC(=C)C(C)C)C(O)=O

Chemical Information

Eburicoic Acid

(2R)-2-[(1R,3aR,5aR,7S,9aS,11aR)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid has been reported in Laetiporus versisporus, Porotheleum, and other organisms with data available.

CAS Number560-66-7
PubChem CID73402
IUPAC Name(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Molecular FormulaC31H50O3
Molecular Weight470.7
XLogP8
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity881
SMILES
CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O
InChI
InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1
InChIKey
UGMQOYZVOPASJF-OXUZYLMNSA-N
Chemical Structure
2D Structure
2D structure of Eburicoic Acid
CAS: 560-66-7
CID: 73402
Formula: C31H50O3
MW: 470.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.7
XLogP38
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass470.37599545
Monoisotopic Mass470.37599545
Topological Polar Surface Area57.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity881
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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