Structure Database (LMSD)
Common Name
Nicansteroidin A
Systematic Name
15α-acetoxy-5β,6β-epoxy-14β,17β,24β-trihydroxy-1-oxo-witha-2,25(27)-dien-26,22-olide
Synonyms
LM ID
LMST01160036
Formula
Exact Mass
Calculate m/z
544.267235
Sum Composition
Status
Active
3D model of Nicansteroidin A
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)
VBZHDYQJWVIEHS-HTDSCEMCSA-N
InChi (Click to copy)
InChI=1S/C30H40O9/c1-15(20-13-25(4,34)16(2)24(33)38-20)28(35)14-23(37-17(3)31)30(36)19-12-22-29(39-22)10-7-8-21(32)27(29,6)18(19)9-11-26(28,30)5/h7-8,15,18-20,22-23,34-36H,2,9-14H2,1,3-6H3/t15-,18+,19-,20-,22-,23+,25-,26-,27+,28-,29-,30-/m1/s1
SMILES (Click to copy)
[C@]12(C[C@H]3O[C@@]43CC=CC(=O)[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@](O)([C@@](C)([H])[C@H]3C[C@@](C)(O)C(=C)C(=O)O3)C[C@H](OC(=O)C)[C@]21O)[H]
References
Calculated Physicochemical Properties
Heavy Atoms
39
Rings
6
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
519.31
Topological Polar Surface Area
144.96
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
4.16
Molar Refractivity
140.49
Admin
Created at
27th Sep 2021
Updated at
27th Sep 2021