Structure Database (LMSD)

Systematic Name
3-O-(Xylb1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-12-oxo-5α-spirostan-3β-ol
Synonyms
LM ID
LMST01080085
Status
Active
Exact Mass
Calculate m/z
1210.598255
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)
MFJOPTACMIVEQX-SHYJAFBNSA-N
InChi (Click to copy)
InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-43(70)41(68)46(33(19-61)79-51)80-52-45(72)48(38(65)32(18-60)76-52)82-54-49(40(67)36(63)30(16-58)78-54)83-53-44(71)47(37(64)31(17-59)77-53)81-50-42(69)39(66)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3/t21-,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+,51-,52+,53+,54+,55+,56+,57-/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](O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[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@]5([H])[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)CC6

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 84
Rings 11
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 1096.03
Topological Polar Surface Area 428.70
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 27
logP 5.39
Molar Refractivity 296.27

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Created at
-
Updated at
13th Sep 2021