Structure Database (LMSD)

Systematic Name
3-O-(Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5α-spirostan-3β-ol
Synonyms
LM ID
LMST01080080
Status
Active
Exact Mass
Calculate m/z
1050.524695
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HGWHKYLOANGEFF-CELPNOKGSA-N
InChi (Click to copy)
InChI=1S/C50H82O23/c1-19-11-31(55)50(65-17-19)20(2)32-27(73-50)13-25-23-6-5-21-12-22(7-9-48(21,3)24(23)8-10-49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50+/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](O)[C@@H](CO)O2)[C@@H](CO)O1)[C@@H]1C[C@]2([H])CC[C@@]3([H])[C@]4([H])C[C@@H]5O[C@]6([C@@H](C)[C@@H]5[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)C[C@H]6O

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 73
Rings 10
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 952.13
Topological Polar Surface Area 367.71
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 4.71
Molar Refractivity 257.87

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Created at
-
Updated at
3rd Sep 2021