Structure Database (LMSD)
Common Name
Bastimolide B
Systematic Name
9S,11R,15S,19R,21S,27S,31S,35R,39S-nonahydroxy-3,42,42-trimethyl-2Z-hentetraconten-23R-olide
Synonyms
LM ID
LMFA07040111
Formula
Exact Mass
Calculate m/z
788.601365
Sum Composition
Status
Curated
3D model of Bastimolide B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Okeania hirsuta
(#1458930)
Cyanophyceae
(#3028117)
Bastimolide B, an Antimalarial 24-Membered Marine Macrolide Possessing a tert-Butyl Group.,
J Nat Prod, 2018
J Nat Prod, 2018
Pubmed ID:
29327931
String Representations
InChiKey (Click to copy)
SBOIIYFHQBOEPC-IFYMMUEESA-N
InChi (Click to copy)
InChI=1S/C44H84O11/c1-32-14-6-5-7-15-37(49)29-38(50)24-10-20-34(46)21-11-25-39(51)30-40(52)31-41(55-43(54)28-32)26-12-22-35(47)18-8-16-33(45)17-9-19-36(48)23-13-27-42(53)44(2,3)4/h28,33-42,45-53H,5-27,29-31H2,1-4H3/b32-28-/t33-,34+,35+,36-,37+,38-,39-,40+,41-,42+/m1/s1
SMILES (Click to copy)
O1[C@H](CCC[C@@H](O)CCC[C@@H](O)CCC[C@@H](O)CCC[C@H](O)C(C)(C)C)C[C@@H](O)C[C@H](O)CCC[C@@H](O)CCC[C@@H](O)C[C@@H](O)CCCCCC(C)=CC1=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
0
Rotatable Bonds
17
Van der Waals Molecular Volume
848.81
Topological Polar Surface Area
210.44
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
11
logP
9.16
Molar Refractivity
222.32
Admin
Created at
27th May 2020
Updated at
27th May 2020