General Information of the Compound
| Compound ID |
CP0534424
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| Compound Name |
(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-methoxyphenyl)carbamoyloxy]-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 |
C38H57NO5
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| Molecular Weight |
607.876
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| Canonical SMILES |
COc1ccc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@H]5[C@@H](CC[C@@]5(CC[C@@]43C)C(O)=O)C(C)C)C2(C)C)cc1
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| InChI |
InChI=1S/C38H57NO5/c1-23(2)26-15-20-38(32(40)41)22-21-36(6)27(31(26)38)13-14-29-35(5)18-17-30(34(3,4)28(35)16-19-37(29,36)7)44-33(42)39-24-9-11-25(43-8)12-10-24/h9-12,23,26-31H,13-22H2,1-8H3,(H,39,42)(H,40,41)/t26-,27+,28-,29+,30+,31+,35-,36+,37+,38-/m0/s1
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| InChIKey |
BLROSZOHYMXMGL-SROISLRKSA-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