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Ajugamarin L2

CAT: 0926-ZEA96167-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-ZEA96167-02Size:25 mg
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CAS Number
124961-67-7
Smiles
C1=CC (=C2C (=C1) C (=CN2) I) C=O
Molecular Formula
C25H36O6
Molecular Weight
432.50 g/mol
Controlled
No

Chemical Information

Ajugacumbin B

Ajugacumbin B has been reported in Ajuga decumbens with data available.

CAS Number124961-67-7
PubChem CID6442458
IUPAC Name[(4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
Molecular FormulaC25H36O6
Molecular Weight432.5
XLogP3.5
Topological Polar Surface Area85.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity815
SMILES
C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCCC13CO3)[C@@]([C@@H](C[C@@H]2O)C)(C)CCC4=CC(=O)OC4
InChI
InChI=1S/C25H36O6/c1-5-16(2)22(28)30-15-25-19(7-6-9-24(25)14-31-24)23(4,17(3)11-20(25)26)10-8-18-12-21(27)29-13-18/h5,12,17,19-20,26H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24?,25+/m1/s1
InChIKey
OPIBUIPAAPHGEN-ZRBKXSIYSA-N
Chemical Structure
2D Structure
2D structure of Ajugacumbin B
CAS: 124961-67-7
CID: 6442458
Formula: C25H36O6
MW: 432.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.5
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass432.25118886
Monoisotopic Mass432.25118886
Topological Polar Surface Area85.4 Ų
Heavy Atom Count31
Formal Charge0
Complexity815
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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