Structure Database (LMSD)
Common Name
Pregn-5-ene-3beta,20beta-diol
Systematic Name
Pregn-5-en-3β,20R-diol
Synonyms
LM ID
LMST02030206
Formula
Exact Mass
Calculate m/z
318.25588
Sum Composition
Status
Active
3D model of Pregn-5-ene-3beta,20beta-diol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QAAQQTDJEXMIMF-NFJVIFTASA-N
InChi (Click to copy)
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22-23H,5-12H2,1-3H3/t13-,15+,16+,17-,18+,19+,20+,21-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@](O)(C)[H])CC[C@]13[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Manduca sexta
(#7130)
Insecta
(#50557)
Structures of the Pregnenediol Tri- and Di-Glucosides from Eggs of the Tobacco Hornworm, Manduca sexta,
J. Nat. Prod, 1988
J. Nat. Prod, 1988
DOI:
10.1021/np50055a015
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
337.36
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
4.88
Molar Refractivity
93.90
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Updated at
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