Nilotinin D8
PubChem CID: 46834004
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| Compound Synonyms | nilotinin D8, CHEMBL1096304 |
|---|---|
| Topological Polar Surface Area | 733.0 |
| Hydrogen Bond Donor Count | 24.0 |
| Heavy Atom Count | 112.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[[(11R,12S,13R,14R,16S)-4,5,13,21,22-pentahydroxy-14-(hydroxymethyl)-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C68H50O44 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNWBTQBIXRKMDQ-SHIPKOKOSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.796 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.383 |
| Compound Name | Nilotinin D8 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1570.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1570.17 |
| Hydrogen Bond Acceptor Count | 44.0 |
| Molecular Weight | 1571.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.949187657142861 |
| Inchi | InChI=1S/C68H50O44/c69-13-35-47(88)55(107-59(93)15-1-23(70)39(80)24(71)2-15)57-67(104-35)112-62(96)18-7-29(76)42(83)33(8-18)102-53-22(66(100)109-57)12-34(46(87)51(53)92)103-52-21(11-32(79)45(86)50(52)91)65(99)110-58-56(108-60(94)16-3-25(72)40(81)26(73)4-16)54-36(105-68(58)111-61(95)17-5-27(74)41(82)28(75)6-17)14-101-63(97)19-9-30(77)43(84)48(89)37(19)38-20(64(98)106-54)10-31(78)44(85)49(38)90/h1-12,35-36,47,54-58,67-92H,13-14H2/t35-,36-,47-,54-,55+,56+,57-,58-,67+,68+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7OC(=O)C8=CC(=C(C(=C8)O6)O)O)CO)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Nilotica (Plant) Rel Props:Source_db:cmaup_ingredients