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3-Oxopomolic acid

CAT: 0926-NAA84990-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-NAA84990-01Size:10 mg
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CAS Number
13849-90-6
Smiles
CC (=O) C1=CC (=C (C (=C1) F) F) OC
Molecular Formula
C30H46O4
Molecular Weight
470.70 g/mol
Controlled
No

Chemical Information

Pomonic acid

Pomonic acid has been reported in Lantana strigocamara with data available.

CAS Number13849-90-6
PubChem CID12314450
IUPAC Name(1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Molecular FormulaC30H46O4
Molecular Weight470.7
XLogP5.6
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count34
Formal Charge0
Complexity965
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,23-,26+,27-,28-,29-,30+/m1/s1
InChIKey
KQTSQSVDAUIWJH-OOPGADJZSA-N
Chemical Structure
2D Structure
2D structure of Pomonic acid
CAS: 13849-90-6
CID: 12314450
Formula: C30H46O4
MW: 470.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.7
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass470.33960994
Monoisotopic Mass470.33960994
Topological Polar Surface Area74.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity965
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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