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Withanolide C

CAT: 0926-IEA03078-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-IEA03078-02Size:10 mg
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CAS Number
108030-78-0
Smiles
CC1=C (C (=O) OC (C1) C (C) (C2 (CCC3 (C2 (CCC4C3CC (C5 (C4 (C (=O) C=CC5) C) Cl) O) C) O) O) O) C
Molecular Formula
C28H39ClO7
Molecular Weight
523.1 g/mol
Controlled
No

Chemical Information

Withanolide C
CAS Number108030-78-0
PubChem CID101559583
IUPAC Name(2R)-2-[(1S)-1-[(5R,6R,8R,9S,10S,13S,14R,17S)-5-chloro-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Molecular FormulaC28H39ClO7
Molecular Weight523.1
XLogP2
Topological Polar Surface Area124
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count36
Formal Charge0
Complexity1090
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)Cl)O)C)O)O)O)C
InChI
InChI=1S/C28H39ClO7/c1-15-13-21(36-22(32)16(15)2)25(5,33)28(35)12-11-27(34)18-14-20(31)26(29)9-6-7-19(30)24(26,4)17(18)8-10-23(27,28)3/h6-7,17-18,20-21,31,33-35H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26-,27+,28-/m0/s1
InChIKey
JEJZNYLQNCIUEG-DEMKYSCBSA-N
Chemical Structure
2D Structure
2D structure of Withanolide C
CAS: 108030-78-0
CID: 101559583
Formula: C28H39ClO7
MW: 523.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data

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