CHOLATE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN

Structure
InChI Key FNVLMBBATOHQQV-GVCNFLCJSA-N
Smile C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@]12C
InChI
InChI=1S/C25H42O5/c1-14(5-8-22(29)30)17-6-7-18-24(17,3)21(28)13-19-23(2)10-9-16(26)11-15(23)12-20(27)25(18,19)4/h14-21,26-28H,5-13H2,1-4H3,(H,29,30)/t14-,15+,16-,17-,18-,19-,20-,21+,23+,24-,25+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H42O5
Molecular Weight 422.61
AlogP 3.84
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 97.99
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 30.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1208017
SureChEMBL SCHEMBL18472024
ZINC ZINC000044418670
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