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Guajadial E

CAT: 0013-GTR19180358Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19180358Size:5 mg
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Description
Guajadial E
CAS Number
1529775-06-1
Smiles
CC (C) [C@@H] (CC[C@H] (C) [C@@H]1C[C@H]23) C1=C[C@]2 (C) Oc1c (C=O) c (O) c (C=O) c (O) c1[C@H]3c1ccccc1
Molecular Formula
C30H34O5
Molecular Weight
474.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Guajadial E
CAS Number1529775-06-1
PubChem CID134714904
IUPAC Name(5aS,7S,10R,10aR,11aR,12S)-1,3-dihydroxy-5a,10-dimethyl-12-phenyl-7-propan-2-yl-7,8,9,10,10a,11,11a,12-octahydrobenzo[b]xanthene-2,4-dicarbaldehyde
Molecular FormulaC30H34O5
Molecular Weight474.6
XLogP6.6
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity831
SMILES
C[C@@H]1CC[C@H](C2=C[C@@]3([C@H](C[C@H]12)[C@H](C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)C5=CC=CC=C5)C)C(C)C
InChI
InChI=1S/C30H34O5/c1-16(2)19-11-10-17(3)20-12-24-25(18-8-6-5-7-9-18)26-28(34)22(14-31)27(33)23(15-32)29(26)35-30(24,4)13-21(19)20/h5-9,13-17,19-20,24-25,33-34H,10-12H2,1-4H3/t17-,19+,20-,24-,25-,30-/m1/s1
InChIKey
DOFRMKNDUPWODG-VZDCTJQQSA-N
Chemical Structure
2D Structure
2D structure of Guajadial E
CAS: 1529775-06-1
CID: 134714904
Formula: C30H34O5
MW: 474.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.6
XLogP36.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass474.24062418
Monoisotopic Mass474.24062418
Topological Polar Surface Area83.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity831
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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