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Pterisolic acid E

CAT: 0926-BGC41989-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-BGC41989-05Size:50 mg
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CAS Number
1401419-89-3
MDL Number
MFCD22200620
Smiles
CCOC (=O) NC1=CSN=C1
Molecular Formula
C20H30O5
Molecular Weight
350.40 g/mol
Controlled
No

Chemical Information

Pterisolic acid E

Pterisolic acid E has been reported in Pteris semipinnata with data available.

CAS Number1401419-89-3
PubChem CID53238561
IUPAC Name(1R,4S,5R,9R,10R,12R,13R,14R)-10,12-dihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Molecular FormulaC20H30O5
Molecular Weight350.4
XLogP1.9
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity646
SMILES
C[C@@H]1[C@H]2C[C@]3(C1=O)CC[C@@H]4[C@](CCC[C@]4([C@@]3(C[C@H]2O)O)C)(C)C(=O)O
InChI
InChI=1S/C20H30O5/c1-11-12-9-19(15(11)22)8-5-14-17(2,16(23)24)6-4-7-18(14,3)20(19,25)10-13(12)21/h11-14,21,25H,4-10H2,1-3H3,(H,23,24)/t11-,12-,13-,14-,17-,18-,19+,20-/m1/s1
InChIKey
IZIVAPRKBMMUKE-NBVFGAQYSA-N
Chemical Structure
2D Structure
2D structure of Pterisolic acid E
CAS: 1401419-89-3
CID: 53238561
Formula: C20H30O5
MW: 350.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.4
XLogP31.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass350.20932405
Monoisotopic Mass350.20932405
Topological Polar Surface Area94.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity646
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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