General Information of the Compound
| Compound ID |
CP0198154
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| Compound Name |
(1S,3Z,5S)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-(difluoromethyl)-4-methylidenecyclohexan-1-ol
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| Synonyms |
CHEMBL376093
KSP-BCS-1-alpha-CHF2-20-epi-22-oxabishomo-26-OH
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| Structure |
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| Formula |
C30H48F2O3
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| Molecular Weight |
494.707
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| Canonical SMILES |
CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](C(F)F)C1=C
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| InChI |
InChI=1S/C30H48F2O3/c1-6-30(34,7-2)16-9-17-35-21(4)26-13-14-27-22(10-8-15-29(26,27)5)11-12-23-18-24(33)19-25(20(23)3)28(31)32/h11-12,21,24-28,33-34H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25+,26-,27+,29-/m1/s1
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| InChIKey |
JHEXIWJRXZGBMA-AFLZJIMUSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Clinical Information about the Compound