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CAT: 0926-AAA51899-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA51899-02Size:10 mg
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CAS Number
518-99-0
Smiles
CC1CCCC (N1) C=CC2C3CCCCC3CC4C2C (OC4=O) C
Molecular Formula
C21H33NO2
Molecular Weight
331.5 g/mol
Controlled
No

Chemical Information

(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-[(2R,6S)-6-methylpiperidin-2-yl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

norargemonine has been reported in Galbulimima belgraveana and Galbulimima baccata with data available.

CAS Number518-99-0
PubChem CID11110354
IUPAC Name(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-[(2R,6S)-6-methylpiperidin-2-yl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
Molecular FormulaC21H33NO2
Molecular Weight331.5
XLogP4.6
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity502
SMILES
C[C@H]1CCC[C@@H](N1)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C
InChI
InChI=1S/C21H33NO2/c1-13-6-5-8-16(22-13)10-11-18-17-9-4-3-7-15(17)12-19-20(18)14(2)24-21(19)23/h10-11,13-20,22H,3-9,12H2,1-2H3/b11-10+/t13-,14-,15+,16+,17-,18+,19-,20+/m0/s1
InChIKey
GEQKTSPOTKEYOG-XZAICMRMSA-N
Chemical Structure
2D Structure
2D structure of (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-[(2R,6S)-6-methylpiperidin-2-yl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CAS: 518-99-0
CID: 11110354
Formula: C21H33NO2
MW: 331.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight331.5
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass331.251129295
Monoisotopic Mass331.251129295
Topological Polar Surface Area38.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity502
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
451926Himbeline

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