General Information of the Compound
| Compound ID |
CP0575333
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| Compound Name |
2-[[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-(furan-2-carbonyloxy)-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 |
C37H55NO6
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| Molecular Weight |
609.848
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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)c6ccco6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C37H55NO6/c1-22(2)23-12-17-37(32(42)38-21-29(39)40)19-18-35(6)24(30(23)37)10-11-27-34(5)15-14-28(44-31(41)25-9-8-20-43-25)33(3,4)26(34)13-16-36(27,35)7/h8-9,20,22-24,26-28,30H,10-19,21H2,1-7H3,(H,38,42)(H,39,40)/t23-,24+,26-,27+,28+,30+,34-,35+,36+,37-/m0/s1
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| InChIKey |
AYSLQEBEPMTGDT-VGZJDSHJSA-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