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Pingpeimine A

CAT: 0926-HDA84167-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-HDA84167-04Size:25 mg
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CAS Number
82841-67-6
MDL Number
MFCD22417180
Smiles
CCOC (=O) C1=NC=C (N1C) F
Molecular Formula
C27H45NO5
Molecular Weight
463.6 g/mol
Controlled
No

Chemical Information

Pingpeimine A
CAS Number82841-67-6
PubChem CID158259
IUPAC Name(1S,2S,6S,9S,10S,11R,12S,14R,15R,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,12,14,17,20-pentol
Molecular FormulaC27H45NO5
Molecular Weight463.6
XLogP1.7
Topological Polar Surface Area104
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count33
Formal Charge0
Complexity794
SMILES
C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](C[C@@]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)O)O)(C)O
InChI
InChI=1S/C27H45NO5/c1-14-4-5-23-26(3,32)24-16(13-28(23)12-14)17-9-18-19(27(17,33)11-22(24)31)10-21(30)20-8-15(29)6-7-25(18,20)2/h14-24,29-33H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24+,25+,26+,27-/m0/s1
InChIKey
IDFMBIWPULRZOJ-LPMWXLNZSA-N
Chemical Structure
2D Structure
2D structure of Pingpeimine A
CAS: 82841-67-6
CID: 158259
Formula: C27H45NO5
MW: 463.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.6
XLogP31.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass463.32977354
Monoisotopic Mass463.32977354
Topological Polar Surface Area104 Ų
Heavy Atom Count33
Formal Charge0
Complexity794
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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