General Information of the Compound
| Compound ID |
CP0500734
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| Compound Name |
Aceticacid(R)-1-[(4R,4aR,5S,6R,6aR,11bS)-4,5,6-triacetoxy--hydroxy-2,4a,11b-trimethyl-1-(2-methyl-2-phenyl-propyl)-12,3,4,4a,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 |
C41H56O10
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| Molecular Weight |
708.889
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| Canonical SMILES |
C[C@@H](OC(C)=O)[C@]12COCC=CC1[C@]1(C)CCC3C(O)(CC(C)(C)c4ccccc4)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/C41H56O10/c1-24-21-33(49-27(4)43)39(10)32(41(24,46)22-37(7,8)30-15-12-11-13-16-30)18-19-38(9)31-17-14-20-47-23-40(31,25(2)48-26(3)42)36(51-29(6)45)34(35(38)39)50-28(5)44/h11-17,21,25,31-36,46H,18-20,22-23H2,1-10H3/t25-,31?,32?,33-,34+,35?,36+,38+,39-,40-,41?/m1/s1
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| InChIKey |
QQKHUBZCQLAQNM-VMMILTBXSA-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