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15-Demethylplumieride

CAT: 0926-HFA58669-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-HFA58669-01Size:5 mg
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CAS Number
132586-69-7
MDL Number
MFCD13186914
Smiles
CC (C1=CC2 (C=CC3C2C (OC=C3C (=O) O) OC4C (C (C (C (O4) CO) O) O) O) OC1=O) O
Molecular Formula
C20H24O12
Molecular Weight
456.4 g/mol
Controlled
No

Chemical Information

15-Demethylplumieride

(1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid has been reported in Plumeria rubra with data available.

CAS Number132586-69-7
PubChem CID44593505
IUPAC Name(1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid
Molecular FormulaC20H24O12
Molecular Weight456.4
XLogP-1.5
Topological Polar Surface Area192
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity880
SMILES
C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)O
InChI
InChI=1S/C20H24O12/c1-7(22)9-4-20(32-17(9)28)3-2-8-10(16(26)27)6-29-18(12(8)20)31-19-15(25)14(24)13(23)11(5-21)30-19/h2-4,6-8,11-15,18-19,21-25H,5H2,1H3,(H,26,27)/t7-,8+,11+,12+,13+,14-,15+,18-,19-,20+/m0/s1
InChIKey
GGLAWDIODKKBQZ-SZSWQRSVSA-N
Chemical Structure
2D Structure
2D structure of 15-Demethylplumieride
CAS: 132586-69-7
CID: 44593505
Formula: C20H24O12
MW: 456.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.4
XLogP3-1.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass456.12677620
Monoisotopic Mass456.12677620
Topological Polar Surface Area192 Ų
Heavy Atom Count32
Formal Charge0
Complexity880
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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