General Information of the Compound
| Compound ID |
CP0127542
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| Compound Name |
(4R)-4-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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| Structure |
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| Formula |
C30H50O9
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| Molecular Weight |
554.721
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| Canonical SMILES |
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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| InChI |
InChI=1S/C30H50O9/c1-15(4-7-23(33)34)18-5-6-19-24-20(9-11-30(18,19)3)29(2)10-8-17(12-16(29)13-21(24)32)38-28-27(37)26(36)25(35)22(14-31)39-28/h15-22,24-28,31-32,35-37H,4-14H2,1-3H3,(H,33,34)/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25-,26+,27-,28-,29+,30-/m1/s1
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| InChIKey |
QRLIJDGVRXVHQD-UVMPBBQUSA-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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