General Information of the Compound
| Compound ID |
CP0471538
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| Compound Name |
sodium;2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
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| Formula |
C28H46NNaO6
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| Molecular Weight |
515.667
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| Canonical SMILES |
[Na+].CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCC([O-])=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
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| InChI |
InChI=1S/C28H47NO6.Na/c1-5-17-20-12-16(30)10-11-27(20,3)25-21(31)13-28(4)18(7-8-19(28)24(25)26(17)35)15(2)6-9-22(32)29-14-23(33)34;/h15-21,24-26,30-31,35H,5-14H2,1-4H3,(H,29,32)(H,33,34);/q;+1/p-1/t15-,16-,17-,18-,19+,20+,21+,24+,25+,26-,27+,28-;/m1./s1
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| InChIKey |
MJWREVBCGSIIAY-VSZCRCLISA-M
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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