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Pterisolic acid F

CAT: 0926-BGC41990-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-BGC41990-01Size:1 mg
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CAS Number
1401419-90-6
MDL Number
MFCD28009429
Smiles
CC1 (CCCC2 (C1CCC34C2 (CCC (C3) C (C4=O) (CO) O) O) C) C (=O) O
Molecular Formula
C20H30O6
Molecular Weight
366.4 g/mol
Controlled
No

Chemical Information

Pterisolic acid F

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

CAS Number1401419-90-6
PubChem CID53238562
IUPAC Name(1R,4S,5R,9R,10R,13R,14S)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Molecular FormulaC20H30O6
Molecular Weight366.4
XLogP1.5
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity677
SMILES
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2(CC[C@H](C3)[C@@](C4=O)(CO)O)O)C)C(=O)O
InChI
InChI=1S/C20H30O6/c1-16(15(23)24)6-3-7-17(2)13(16)5-8-18-10-12(4-9-20(17,18)26)19(25,11-21)14(18)22/h12-13,21,25-26H,3-11H2,1-2H3,(H,23,24)/t12-,13-,16-,17-,18+,19-,20-/m1/s1
InChIKey
DEXISWHCLDQHNE-XPDSNTSVSA-N
Chemical Structure
2D Structure
2D structure of Pterisolic acid F
CAS: 1401419-90-6
CID: 53238562
Formula: C20H30O6
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP31.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass366.20423867
Monoisotopic Mass366.20423867
Topological Polar Surface Area115 Ų
Heavy Atom Count26
Formal Charge0
Complexity677
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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