Structure Database (LMSD)

Common Name
Verazine
Systematic Name
(20S,25S)-22,26-iminocholesta-5,22(N)-dien-3β-ol
Synonyms
LM ID
LMST01150006
Status
Active
Exact Mass
Calculate m/z
397.334464
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
VRBNGKPRTHBEIQ-LURFOZDGSA-N
InChi (Click to copy)
InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,29H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@@H](C5CC[C@H](C)CN=5)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Reference
[Verazine, a new Veratrum alkaloid with 22, 26-imino-cholestan structure].
Tetrahedron, 1967
DOI: 10.1016/s0040-4020(01)83297-x
PMID: 6037280

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Veratrum album subsp. lobelianum (#203095)
Magnoliopsida (#3398)
[Verazine, a new Veratrum alkaloid with 22, 26-imino-cholestan structure].,
Tetrahedron, 1967
Pubmed ID: 6037280

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 428.37
Topological Polar Surface Area 32.59
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.00
Molar Refractivity 122.07

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Created at
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Updated at
12th Mar 2021