General Information of the Compound
| Compound ID |
CP0549400
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| Compound Name |
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-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]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]hexanamide
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| Formula |
C43H77N3O15
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| Molecular Weight |
876.095
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| Canonical SMILES |
CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](CC[C@H]3[C@H]12)[C@H](C)CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
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| InChI |
InChI=1S/C43H77N3O15/c1-23(26-8-9-27-33-28(12-14-43(26,27)3)42(2)13-11-25(49)19-24(42)20-31(33)61-4)7-10-32(52)46(17-5-15-44-40(59)38(57)36(55)34(53)29(50)21-47)18-6-16-45-41(60)39(58)37(56)35(54)30(51)22-48/h23-31,33-39,47-51,53-58H,5-22H2,1-4H3,(H,44,59)(H,45,60)/t23-,24+,25-,26-,27+,28+,29-,30-,31-,33+,34-,35-,36+,37+,38-,39-,42+,43-/m1/s1
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| InChIKey |
XUDOEUVZJWVKSI-HSDZUUCYSA-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