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Hupehenine 1mg

CAT: 0628-A14649-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A14649-1Size:1 mg
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CAS Number
98243-57-3

Chemical Information

Hupehenine

Delavine is an alkaloid.

CAS Number98243-57-3
PubChem CID14240934
IUPAC Name(1R,2S,6S,9S,10R,11R,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
Molecular FormulaC27H45NO2
Molecular Weight415.7
XLogP5.5
Topological Polar Surface Area43.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count30
Formal Charge0
Complexity667
SMILES
C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C
InChI
InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1
InChIKey
NEMWYOKGHGSVSC-MSSYMPDSSA-N
Chemical Structure
2D Structure
2D structure of Hupehenine
CAS: 98243-57-3
CID: 14240934
Formula: C27H45NO2
MW: 415.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.7
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass415.345029678
Monoisotopic Mass415.345029678
Topological Polar Surface Area43.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity667
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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