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Ganoderic acid E

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CAS Number
98665-14-6
Purity
98%
Smiles
CC(C)([C@]1([H])C2)C(CC[C@]1(C)C3=C([C@@]4(C(C[C@@H]([C@]4(CC3=O)C)[C@H](C)CC(C[C@@H](C)C(O)=O)=O)=O)C)C2=O)=O

Chemical Information

Ganoderic Acid E

GanodericacidF has been reported in Ganoderma lucidum with data available.

CAS Number98665-14-6
PubChem CID23247894
IUPAC Name(2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Molecular FormulaC30H40O7
Molecular Weight512.6
XLogP2.3
Topological Polar Surface Area123
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity1160
SMILES
C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,21+,28+,29-,30+/m1/s1
InChIKey
VBGDQDJVTLQGNO-JXLWEQSJSA-N
Chemical Structure
2D Structure
2D structure of Ganoderic Acid E
CAS: 98665-14-6
CID: 23247894
Formula: C30H40O7
MW: 512.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight512.6
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass512.27740361
Monoisotopic Mass512.27740361
Topological Polar Surface Area123 Ų
Heavy Atom Count37
Formal Charge0
Complexity1160
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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