Structure Database (LMSD)
Common Name
(25R)-5beta-spirostan-1beta,3alpha-diol
Systematic Name
(25R)-5β-spirostan-1β,3α-diol
Synonyms
LM ID
LMST01080002
Formula
Exact Mass
Calculate m/z
432.32396
Sum Composition
Status
Active
3D model of (25R)-5beta-spirostan-1beta,3alpha-diol
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
String Representations
InChiKey (Click to copy)
NCLLSOCDVMFDSK-FQXYYZOXSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@@H](O)C[C@]2([H])[C@@](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])CC2)CC[C@@H](C)CO6)C)[C@@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
6
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
436.66
Topological Polar Surface Area
63.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
6.19
Molar Refractivity
121.65
Admin
Created at
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Updated at
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