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Neridienone B

CAT: 0926-FN42625-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FN42625-01Size:1 mg
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CAS Number
61671-56-5
MDL Number
MFCD20274837
Smiles
C[C@]12CCC (=O) C=C1C=C[C@@H]3[C@@H]2CC (=O) [C@]4 ([C@H]3CC[C@@H]4[C@@H] (CO) O) C
Controlled
No

Chemical Information

Neridienone B

(1S,3aS,3bR,9aR,9bS,11aS)-1-[(1S)-1,2-dihydroxyethyl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,8H,9H,9bH,10H-cyclopenta[a]phenanthrene-7,11-dione has been reported in Nerium oleander with data available.

CAS Number61671-56-5
PubChem CID44418781
IUPAC Name(8R,9S,10R,13S,14S,17S)-17-[(1S)-1,2-dihydroxyethyl]-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
Molecular FormulaC21H28O4
Molecular Weight344.4
XLogP1.4
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity677
SMILES
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC(=O)[C@]4([C@H]3CC[C@@H]4[C@@H](CO)O)C
InChI
InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1
InChIKey
NCBLKWGLSQARQJ-BJSXQCTJSA-N
Chemical Structure
2D Structure
2D structure of Neridienone B
CAS: 61671-56-5
CID: 44418781
Formula: C21H28O4
MW: 344.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.4
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass344.19875937
Monoisotopic Mass344.19875937
Topological Polar Surface Area74.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity677
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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