Structure Database (LMSD)
Common Name
ponasterone A
Systematic Name
(22R)-2β,3β,14,20,22-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
- 25-Deoxycedysterone
- Ponasterone A
LM ID
LMST01010195
Status
Active
Exact Mass
Calculate m/z
464.31379
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PJYYBCXMCWDUAZ-JJJZTNILSA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(C(=O)C=C3[C@]2([H])CC[C@@]2(C)[C@@]3(O)CC[C@]2([H])[C@]([C@H](O)CCC(C)C)(O)C)C[C@@H](O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
473.68
Topological Polar Surface Area
118.22
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
4.17
Molar Refractivity
127.70
Admin
Created at
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Updated at
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