Structure Database (LMSD)

Systematic Name
6-O-(Glcb)-(25R)-5α-spirostan-3β,6α,23S-triol
Synonyms
  • (25R)-5alpha-spirostan-3beta,6alpha,23S-triol 6-O-beta-D-glucopyranoside
LM ID
LMST01080070
Status
Active
Exact Mass
Calculate m/z
610.3717
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)
UWLLQQJHSYZGDW-IQINWFGNSA-N
InChi (Click to copy)
InChI=1S/C33H54O10/c1-15-9-25(36)33(40-14-15)16(2)26-23(43-33)12-20-18-11-22(41-30-29(39)28(38)27(37)24(13-34)42-30)21-10-17(35)5-7-31(21,3)19(18)6-8-32(20,26)4/h15-30,34-39H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+/m1/s1
SMILES (Click to copy)
O[C@@H]1C[C@]2([H])[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C[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 43
Rings 7
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 580.84
Topological Polar Surface Area 164.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 4.99
Molar Refractivity 159.24

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Created at
-
Updated at
3rd Sep 2021