Structure Database (LMSD)
Common Name
Neoallilogenin
Systematic Name
(25S)-5α-spirostan-2α,3β,5α,6β-tetrol
Synonyms
LM ID
LMST01080023
Formula
Exact Mass
Calculate m/z
464.31379
Sum Composition
Status
Active
3D model of Neoallilogenin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Reference
STEROID SAPONINS
S. B. MAHATO, A. N. GANGULY and N. P. SAHU
Phytochemistry, Vol. 21, No. 5. pp. 959-978, 1982
S. B. MAHATO, A. N. GANGULY and N. P. SAHU
Phytochemistry, Vol. 21, No. 5. pp. 959-978, 1982
String Representations
InChiKey (Click to copy)
JASYOPOIUHUBJK-QSCZZMGISA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19+,20+,21-,22+,23-,24-,25+,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)[C@@H]1O)CC[C@H](C)CO6)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
6
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
454.24
Topological Polar Surface Area
103.52
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
4.85
Molar Refractivity
125.53
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Updated at
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