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Peimine

CAT: 0926-FP73773-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FP73773-02Size:100 mg
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CAS Number
23496-41-5
MDL Number
MFCD02259442
Smiles
C[C@H]1CC[C@H]2[C@@] ([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) O
Controlled
No

Chemical Information

Peimine

Verticine is an alkaloid.

CAS Number23496-41-5
PubChem CID131900
IUPAC Name(1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
Molecular FormulaC27H45NO3
Molecular Weight431.7
XLogP4.1
Topological Polar Surface Area63.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count31
Formal Charge0
Complexity715
SMILES
C[C@H]1CC[C@H]2[C@@]([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)O
InChI
InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1
InChIKey
IUKLSMSEHKDIIP-BZMYINFQSA-N
Chemical Structure
2D Structure
2D structure of Peimine
CAS: 23496-41-5
CID: 131900
Formula: C27H45NO3
MW: 431.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.7
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass431.33994430
Monoisotopic Mass431.33994430
Topological Polar Surface Area63.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity715
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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