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16a,17-dihydroxy lepenine

CAT: 0013-GTR19243038-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19243038-01Size:10 mg
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Description
16a,17-Dihydroxylepenine is a natural product for life science research. It serves as a biochemical tool for in vitro studies, particularly in exploring the biological activity and structure-activity relationships of diterpenoid alkaloids.
CAS Number
1443209-71-9
Field of Research
Cell Biology
Smiles
O[C@@H]1[C@]23[C@]4 ([C@]5 ([C@@]6 ([C@]2 (N (CC) C[C@@] (C) (C3 (C6) [H]) CC1) [H]) [H]) [C@H] (O) [C@@] (CO) (O) [C@] ([C@@H]4O) (CC5) [H]) [H]
Molecular Formula
C22H35NO5
Molecular Weight
393.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(1R,2S,5R,8R,9R,10S,11S,12R,13S,14R,15R)-7-ethyl-12-(hydroxymethyl)-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,12,14-tetrol
CAS Number1443209-71-9
PubChem CID176419471
IUPAC Name(1R,2S,5R,8R,9R,10S,11S,12R,13S,14R,15R)-7-ethyl-12-(hydroxymethyl)-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,12,14-tetrol
Molecular FormulaC22H35NO5
Molecular Weight393.5
XLogP0.3
Topological Polar Surface Area104
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity719
SMILES
CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@H](CC23)[C@]56[C@H]4[C@H]([C@H](CC5)[C@]([C@H]6O)(CO)O)O)O)C
InChI
InChI=1S/C22H35NO5/c1-3-23-9-19(2)6-5-14(25)22-13(19)8-12(17(22)23)20-7-4-11(15(26)16(20)22)21(28,10-24)18(20)27/h11-18,24-28H,3-10H2,1-2H3/t11-,12-,13?,14-,15-,16+,17+,18-,19-,20-,21-,22+/m0/s1
InChIKey
VYMVEAHRFXDSPB-JWEIPQKLSA-N
Chemical Structure
2D Structure
2D structure of (1R,2S,5R,8R,9R,10S,11S,12R,13S,14R,15R)-7-ethyl-12-(hydroxymethyl)-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,12,14-tetrol
CAS: 1443209-71-9
CID: 176419471
Formula: C22H35NO5
MW: 393.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.5
XLogP30.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass393.25152322
Monoisotopic Mass393.25152322
Topological Polar Surface Area104 Ų
Heavy Atom Count28
Formal Charge0
Complexity719
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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