xuxarine Ebeta
PubChem CID: 44423037
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| Compound Synonyms | xuxarine Ebeta, CHEMBL267684 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2450.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | dimethyl (3R,8S,11S,14R,16R,17S,20R,24R,29R,32S,33R,35R,38S,41S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-14,35-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 12.1 |
| Molecular Formula | C59H76O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATMAPNVAZANSFQ-LORWMXJXSA-N |
| Fcsp3 | 0.6949152542372882 |
| Logs | -6.639 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.159 |
| Compound Name | xuxarine Ebeta |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 928.549 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 928.549 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 929.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.019331717647058 |
| Inchi | InChI=1S/C59H76O9/c1-48-16-18-50(3,46(62)65-12)32-43(48)56(9)27-23-53(6)37-30-45(61)59(64)58(11,35(37)14-15-41(53)54(56,7)24-20-48)67-39-28-34-36(29-40(39)68-59)52(5)22-26-57(10)44-33-51(4,47(63)66-13)19-17-49(44,2)21-25-55(57,8)42(52)31-38(34)60/h14-15,28-31,43-44,64H,16-27,32-33H2,1-13H3/t43-,44-,48-,49-,50-,51-,52+,53+,54-,55-,56+,57+,58-,59+/m1/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@]4(C(=CC=C5C4=CC(=O)[C@]6([C@@]5(OC7=C(O6)C=C8C(=C7)C(=O)C=C9[C@]8(CC[C@@]1([C@@]9(CC[C@@]4([C@H]1C[C@](CC4)(C)C(=O)OC)C)C)C)C)C)O)[C@]3(CC2)C)C)C)(C)C(=O)OC |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippocratea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all