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2-Oxopomolic acid

CAT: 0804-HY-N9908Size: 1 EachDry Ice: NoHazardous: No
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Description
2-Oxopomolic acid (Pirolonic acid) is a product that can be isolated from [1].
CAS Number
54963-52-9
Product Name Alternative
Pirolonic acid
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/2-oxopomolic-acid.html
Smiles
OC([C@]12[C@]([C@](O)([C@@H](CC2)C)C)([H])C3=CC[C@@]([C@@]4([C@@](C(C)([C@H](C(C4)=O)O)C)([H])CC5)C)([H])[C@]5(C)[C@@]3(CC1)C)=O
Molecular Formula
C30H46O5
Molecular Weight
486.68
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

2-Oxopomolic Acid

(1R,2R,4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,7,8,8a,10,12,12b,13,14b-dodecahydro-2H-picene-4a-carboxylic acid has been reported in Rosa woodsii, Sanguisorba alpina, and other organisms with data available.

CAS Number54963-52-9
PubChem CID44593379
IUPAC Name(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Molecular FormulaC30H46O5
Molecular Weight486.7
XLogP5
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count35
Formal Charge0
Complexity999
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC(=O)[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,20-23,32,35H,9-16H2,1-7H3,(H,33,34)/t17-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1
InChIKey
HQZKQSIAHGHXDL-SGOBLLPSSA-N
Chemical Structure
2D Structure
2D structure of 2-Oxopomolic Acid
CAS: 54963-52-9
CID: 44593379
Formula: C30H46O5
MW: 486.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.7
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass486.33452456
Monoisotopic Mass486.33452456
Topological Polar Surface Area94.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity999
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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