General Information of the Compound
| Compound ID |
CP0194039
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| Compound Name |
(2S)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C33H49NO5
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| Molecular Weight |
539.757
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| Canonical SMILES |
C[C@H](CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C33H49NO5/c1-20(4-13-30(37)34-29(31(38)39)18-21-5-8-23(35)9-6-21)26-11-12-27-25-10-7-22-19-24(36)14-16-32(22,2)28(25)15-17-33(26,27)3/h5-6,8-9,20,22,24-29,35-36H,4,7,10-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,24-,25+,26-,27+,28+,29+,32+,33-/m1/s1
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| InChIKey |
UBXDBQFPMMALSJ-WYSXDVQQSA-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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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound