General Information of the Compound
| Compound ID |
CP0375561
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| Compound Name |
(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-allyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
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| Structure |
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| Formula |
C33H52O3
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| Molecular Weight |
496.776
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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@@](O)(CC=C)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
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| InChI |
InChI=1S/C33H52O3/c1-9-14-33(36)20-17-29(6)24(28(33,4)5)13-15-31(8)25(29)11-10-23-26-22(21(2)3)12-16-32(26,27(34)35)19-18-30(23,31)7/h9,22-26,36H,1-2,10-20H2,3-8H3,(H,34,35)/t22-,23+,24-,25+,26+,29-,30+,31+,32-,33-/m0/s1
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| InChIKey |
NZGXRABOGZXKLL-YBOWHILLSA-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