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δ-Caesalpin

CAT: 0926-HAA71614-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-HAA71614-01Size:1 mg
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CAS Number
7716-14-5
MDL Number
MFCD28385981
Smiles
CC1 (CCC (C2 (C1 (C (C (C3C2CC4=C (C3 (C) O) C=CO4) O) O) O) C) O) C
Molecular Formula
C20H30O6
Molecular Weight
366.4 g/mol
Controlled
No

Chemical Information

delta-Caesalpin
CAS Number7716-14-5
PubChem CID21679156
IUPAC Name(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1,4a,5,6,7-pentol
Molecular FormulaC20H30O6
Molecular Weight366.4
XLogP0.4
Topological Polar Surface Area114
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count26
Formal Charge0
Complexity595
SMILES
C[C@]12[C@H](CCC([C@@]1([C@H]([C@@H]([C@@H]3[C@@H]2CC4=C([C@@]3(C)O)C=CO4)O)O)O)(C)C)O
InChI
InChI=1S/C20H30O6/c1-17(2)7-5-13(21)18(3)11-9-12-10(6-8-26-12)19(4,24)14(11)15(22)16(23)20(17,18)25/h6,8,11,13-16,21-25H,5,7,9H2,1-4H3/t11-,13-,14-,15+,16-,18-,19+,20+/m0/s1
InChIKey
UEXXTJMWLNVGOF-UNZQKMDISA-N
Chemical Structure
2D Structure
2D structure of delta-Caesalpin
CAS: 7716-14-5
CID: 21679156
Formula: C20H30O6
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP30.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass366.20423867
Monoisotopic Mass366.20423867
Topological Polar Surface Area114 Ų
Heavy Atom Count26
Formal Charge0
Complexity595
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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