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Cedrodorin - Cedrela tonduzii

CAT: 0926-XC170493-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-XC170493-01Size:1 mg
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CAS Number
247050-82-4
Smiles
COC (=O) C (O) [C@H]1C (C) (C) [C@@H]2O[C@@]34C[C@@H]2C (=O) [C@]1 (C) [C@H]3CC[C@@]5 (C) [C@@H] (OC (=O) C[C@@]45O) c6cocc6
Molecular Formula
C27H34O9
Molecular Weight
502.55 g/mol
Controlled
No

Chemical Information

Cedrodorin-Cedrela tonduzii
CAS Number247050-82-4
PubChem CID21668772
IUPAC Namemethyl 2-[(1S,2R,5S,6S,10S,11S,13S,14R,16S)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]-2-hydroxyacetate
Molecular FormulaC27H34O9
Molecular Weight502.6
XLogP1.3
Topological Polar Surface Area133
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity1020
SMILES
C[C@@]12CC[C@@H]3[C@@]4([C@H](C([C@H]5[C@@H](C4=O)C[C@]3([C@@]1(CC(=O)O[C@H]2C6=COC=C6)O)O5)(C)C)C(C(=O)OC)O)C
InChI
InChI=1S/C27H34O9/c1-23(2)18(17(29)22(31)33-5)25(4)15-6-8-24(3)20(13-7-9-34-12-13)35-16(28)11-27(24,32)26(15)10-14(19(25)30)21(23)36-26/h7,9,12,14-15,17-18,20-21,29,32H,6,8,10-11H2,1-5H3/t14-,15-,17?,18+,20+,21-,24+,25-,26+,27+/m1/s1
InChIKey
FUUPAIRQRCGFKK-JQMMVHDUSA-N
Chemical Structure
2D Structure
2D structure of Cedrodorin-Cedrela tonduzii
CAS: 247050-82-4
CID: 21668772
Formula: C27H34O9
MW: 502.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.6
XLogP31.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass502.22028266
Monoisotopic Mass502.22028266
Topological Polar Surface Area133 Ų
Heavy Atom Count36
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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