Structure Database (LMSD)

Systematic Name
3-O-(Xylb1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-12-oxo-5α-spirostan-3β-ol
Synonyms
LM ID
LMST01080084
Status
Active
Exact Mass
Calculate m/z
1180.551305
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)
VRHRSSKYXDMEDI-LBUHHRECSA-N
InChi (Click to copy)
InChI=1S/C55H88O27/c1-20-7-10-55(73-17-20)21(2)34-29(82-55)12-26-24-6-5-22-11-23(8-9-53(22,3)25(24)13-33(61)54(26,34)4)74-50-42(69)39(66)44(32(16-58)77-50)78-52-47(46(38(65)31(15-57)76-52)80-49-41(68)36(63)28(60)19-72-49)81-51-43(70)45(37(64)30(14-56)75-51)79-48-40(67)35(62)27(59)18-71-48/h20-32,34-52,56-60,62-70H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+,52+,53+,54-,55-/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]4[C@H](O)[C@@H](O)[C@H](O)CO4)[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)C(=O)C[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)CC6

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 11
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 1058.79
Topological Polar Surface Area 425.54
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 27
logP 4.53
Molar Refractivity 285.52

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Created at
-
Updated at
3rd Sep 2021