correolide   

GtoPdb Ligand ID: 2555

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 16
Hydrogen bond donors 1
Rotatable bonds 13
Topological polar surface area 216.86
Molecular weight 788.33
XLogP 2.76
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES COC(=O)C12OC1C(=C)CC1(C2(C)C(OC(=O)C)C(OC(=O)C)C2(C1CCC1(C2C(OC(=O)C)C(OC(=O)C)C2(C1C=CC(=O)OC2)C(OC(=O)C)C)C)C)O
Isomeric SMILES COC(=O)[C@@]12O[C@@H]1C(=C)C[C@@]1([C@@]2(C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]2([C@H]1CC[C@@]1([C@@H]2[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2([C@H]1C=CC(=O)OC2)C(OC(=O)C)C)C)C)O
InChI InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3/t19?,25-,26+,28-,29-,30+,31-,32+,33-,35-,36-,37+,38+,39+,40-/m0/s1
InChI Key VKDXHXWBOARFPD-IHWRNOMOSA-N
Classification
Compound class Natural product or derivative
Database Links
CAS Registry No. 190017-00-6 (source: Scifinder)
ChEBI CHEBI:34654
GtoPdb PubChem SID 135652678
PubChem CID 11643509
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