General Information of the Compound
| Compound ID |
CP0547110
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| Compound Name |
2-[[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-benzoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid
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| Structure |
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| Formula |
C39H57NO5
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| Molecular Weight |
619.887
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| Canonical SMILES |
CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C39H57NO5/c1-24(2)26-15-20-39(34(44)40-23-31(41)42)22-21-37(6)27(32(26)39)13-14-29-36(5)18-17-30(45-33(43)25-11-9-8-10-12-25)35(3,4)28(36)16-19-38(29,37)7/h8-12,24,26-30,32H,13-23H2,1-7H3,(H,40,44)(H,41,42)/t26-,27+,28-,29+,30+,32+,36-,37+,38+,39-/m0/s1
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| InChIKey |
OQQOFVJHLXILNC-IIWHFUOISA-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