General Information of the Compound
| Compound ID |
CP0378815
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| Compound Name |
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
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| Structure |
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| Formula |
C38H57NO4
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| Molecular Weight |
591.877
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| Canonical SMILES |
COc1cc(CNC(=O)[C@]23CC[C@H]([C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)=C)ccc1O
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| InChI |
InChI=1S/C38H57NO4/c1-23(2)25-13-18-38(33(42)39-22-24-9-11-27(40)28(21-24)43-8)20-19-36(6)26(32(25)38)10-12-30-35(5)16-15-31(41)34(3,4)29(35)14-17-37(30,36)7/h9,11,21,25-26,29-32,40-41H,1,10,12-20,22H2,2-8H3,(H,39,42)/t25-,26+,29-,30+,31-,32+,35-,36+,37+,38-/m0/s1
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| InChIKey |
VYRNPTYLGKJDHQ-HRBILXKUSA-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