General Information of the Compound
Compound ID |
CP0441728
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Compound Name |
Aceticacid(R)-1-((4R,4aR,5S,6R,6aR,11bS)-4,5,6-triacetoxy-1-allyl-1-hydroxy-2,4a,11b-trimethyl-1,2,3,4,4a,4b,5,6,9,11a,11b,12,13,13a-tetradecahydro-8-oxa-cyclohepta[a]phenanthren-6a-yl)-ethyl ester
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Structure |
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Formula |
C34H48O10
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Molecular Weight |
616.748
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Canonical SMILES |
C[C@@H](OC(C)=O)[C@]12COCC=CC1[C@]1(C)CCC3C(O)(CC=C)C(C)=C[C@@H](OC(C)=O)[C@]3(C)C1[C@H](OC(C)=O)[C@@H]2OC(C)=O
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InChI |
InChI=1S/C34H48O10/c1-10-14-34(39)19(2)17-27(42-22(5)36)32(9)26(34)13-15-31(8)25-12-11-16-40-18-33(25,20(3)41-21(4)35)30(44-24(7)38)28(29(31)32)43-23(6)37/h10-12,17,20,25-30,39H,1,13-16,18H2,2-9H3/t20-,25?,26?,27-,28+,29?,30+,31+,32-,33-,34?/m1/s1
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InChIKey |
GSCZUWKYCMBCLA-XRBASFJISA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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