General Information of the Compound
| Compound ID |
CP0169416
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| Compound Name |
(8S,9S,10R,11S,13S,14S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
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| Structure |
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| Formula |
C53H91N3O13
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| Molecular Weight |
978.319
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| Canonical SMILES |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)[C@H](C)[C@@H](O)[C@]1(C)O
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| InChI |
InChI=1S/C53H91N3O13/c1-14-40-52(11,65)44(61)33(7)56(27-28(2)25-51(10,64)45(31(5)42(59)32(6)46(62)68-40)69-47-43(60)38(55(12)13)23-30(4)67-47)21-15-20-54-48(63)53(66)29(3)22-37-36-17-16-34-24-35(57)18-19-49(34,8)41(36)39(58)26-50(37,53)9/h24,28-33,36-45,47,58-61,64-66H,14-23,25-27H2,1-13H3,(H,54,63)/t28-,29-,30-,31+,32-,33-,36+,37+,38+,39+,40-,41-,42+,43-,44-,45-,47+,49+,50+,51-,52-,53+/m1/s1
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| InChIKey |
JWXMDDYGPYXPTG-OKLMERJJSA-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