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2,3-Didehydrosomnifericin

CAT: 0926-YGA61488-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-YGA61488-01Size:25 mg
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CAS Number
173614-88-5
Smiles
C1=CC (=C (C=C1Cl) Cl) N2C (=O) C=C (C (=N2) C (=O) O) O
Molecular Formula
C28H40O7
Molecular Weight
488.60 g/mol
Controlled
No

Chemical Information

2,3-Dehydrosomnifericin

2,3-Didehydrosomnifericin has been reported in Withania aristata and Withania somnifera with data available.

CAS Number173614-88-5
PubChem CID70684083
IUPAC Name(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(4S,5S,6S,8S,9S,10R,13S,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
Molecular FormulaC28H40O7
Molecular Weight488.6
XLogP2.8
Topological Polar Surface Area124
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count35
Formal Charge0
Complexity986
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)O)C)CO
InChI
InChI=1S/C28H40O7/c1-14-11-21(35-25(33)17(14)13-29)15(2)18-5-6-19-16-12-24(32)28(34)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31-32,34H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24-,26+,27-,28+/m0/s1
InChIKey
MYGPMUHRIQQNSB-DAKZBPTQSA-N
Chemical Structure
2D Structure
2D structure of 2,3-Dehydrosomnifericin
CAS: 173614-88-5
CID: 70684083
Formula: C28H40O7
MW: 488.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.6
XLogP32.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass488.27740361
Monoisotopic Mass488.27740361
Topological Polar Surface Area124 Ų
Heavy Atom Count35
Formal Charge0
Complexity986
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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