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Rabdosin B

CAT: 0926-JDA30492-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-JDA30492-02Size:25 mg
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CAS Number
84304-92-7
MDL Number
MFCD21333632
Smiles
CCCNCC1=CC=C (C=C1) C (F) (F) F
Molecular Formula
C24H32O8
Molecular Weight
448.50 g/mol
Controlled
No

Chemical Information

Rabdosin B

Rabdosin B has been reported in Isodon japonicus, Isodon excisoides, and other organisms with data available.

CAS Number84304-92-7
PubChem CID14109027
IUPAC Name[(1S,1'R,3'S,5R,6S,7S,9S)-3'-acetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate
Molecular FormulaC24H32O8
Molecular Weight448.5
XLogP2.1
Topological Polar Surface Area116
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity890
SMILES
CC(=O)OC[C@H]1[C@@]2(COC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)[C@H](CCC1(C)C)OC(=O)C
InChI
InChI=1S/C24H32O8/c1-12-15-8-16(27)19-23(9-15,20(12)28)21(29)31-11-24(19)17(10-30-13(2)25)22(4,5)7-6-18(24)32-14(3)26/h15-19,27H,1,6-11H2,2-5H3/t15-,16+,17-,18+,19-,23+,24+/m1/s1
InChIKey
LUXJXSFHXOVGTA-DUAAMXSASA-N
Chemical Structure
2D Structure
2D structure of Rabdosin B
CAS: 84304-92-7
CID: 14109027
Formula: C24H32O8
MW: 448.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.5
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass448.20971797
Monoisotopic Mass448.20971797
Topological Polar Surface Area116 Ų
Heavy Atom Count32
Formal Charge0
Complexity890
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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