General Information of the Compound
| Compound ID |
CP0451126
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| Compound Name |
(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-(2-hydroxyacetyl)oxy-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-carboxylic acid
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| Formula |
C32H52O5
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| Molecular Weight |
516.763
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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)CO)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
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| InChI |
InChI=1S/C32H52O5/c1-19(2)20-10-15-32(27(35)36)17-16-30(6)21(26(20)32)8-9-23-29(5)13-12-24(37-25(34)18-33)28(3,4)22(29)11-14-31(23,30)7/h19-24,26,33H,8-18H2,1-7H3,(H,35,36)/t20-,21+,22-,23+,24+,26+,29-,30+,31+,32-/m0/s1
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| InChIKey |
CQKIVDCRBHMZPD-DOUCWQNDSA-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