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Solanidiene

CAT: 0926-XS171008-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-XS171008-05Size:25 mg
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CAS Number
26516-51-8
Synonyms
Solanida-3,5-diene
Smiles
C[C@H]1CC[C@@H]2[C@H] ([C@H]3[C@@H] (N2C1) C[C@@H]4[C@@]3 (CC[C@H]5[C@H]4CC=C6[C@@]5 (CCC=C6) C) C) C
Molecular Formula
C27H41N
Controlled
No

Chemical Information

Solanthrene
CAS Number26516-51-8
PubChem CID101235373
IUPAC Name(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-4,6-diene
Molecular FormulaC27H41N
Molecular Weight379.6
XLogP7.3
Topological Polar Surface Area3.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count28
Formal Charge0
Complexity720
SMILES
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC=C6)C)C)C
InChI
InChI=1S/C27H41N/c1-17-8-11-23-18(2)25-24(28(23)16-17)15-22-20-10-9-19-7-5-6-13-26(19,3)21(20)12-14-27(22,25)4/h5,7,9,17-18,20-25H,6,8,10-16H2,1-4H3/t17-,18+,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
InChIKey
MVUKDQDMGIMFPT-LTLBHDAASA-N
Chemical Structure
2D Structure
2D structure of Solanthrene
CAS: 26516-51-8
CID: 101235373
Formula: C27H41N
MW: 379.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight379.6
XLogP37.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass379.323900312
Monoisotopic Mass379.323900312
Topological Polar Surface Area3.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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