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4,7-Didehydroneophysalin B

CAT: 1410-M32225-01Size: 1 EachDry Ice: NoHazardous: No
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Description
4,7-Didehydroneophysalin B.
CAS Number
134461-76-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
508.5
Molecular Formula
C28H28O9
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

4,7-Didehydroneophysalin B

4,7-Didehydroneophysalin B has been reported in Alkekengi officinarum, Physalis lagascae, and other organisms with data available.

CAS Number134461-76-0
PubChem CID165359190
IUPAC Name(1R,2S,5R,8S,9R,17R,18S,21S,24R,26S,27S)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-11,13,15-triene-4,10,22,29-tetrone
Molecular FormulaC28H28O9
Molecular Weight508.5
XLogP1.3
Topological Polar Surface Area125
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count0
Heavy Atom Count37
Formal Charge0
Complexity1340
SMILES
C[C@]12C[C@@H]3[C@]4([C@@]56[C@H]1[C@@]([C@@H]7C=CC8=CC=CC(=O)[C@@]8([C@H]7CC[C@@]5(C(=O)O4)O)C)(C(=O)O6)OC[C@H]2C(=O)O3)C
InChI
InChI=1S/C28H28O9/c1-23-11-18-25(3)28-20(23)27(22(32)37-28,34-12-16(23)19(30)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)21(31)36-25/h4-8,14-16,18,20,33H,9-12H2,1-3H3/t14-,15+,16-,18+,20+,23+,24-,25-,26-,27-,28-/m0/s1
InChIKey
KUSIVZBQAMNZCO-MVBDKYCCSA-N
Chemical Structure
2D Structure
2D structure of 4,7-Didehydroneophysalin B
CAS: 134461-76-0
CID: 165359190
Formula: C28H28O9
MW: 508.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight508.5
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count0
Exact Mass508.17333247
Monoisotopic Mass508.17333247
Topological Polar Surface Area125 Ų
Heavy Atom Count37
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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