dimethyl (2R,6R,11S,12S,13S,22S,23S,24S,35R,38R,39R)-13,24-diethyl-11,12,23-trihydroxy-30,31-dimethoxy-32-oxo-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),15,19,26,28,30,33-octaene-15,26-dicarboxylate
PubChem CID: 155567664
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| Compound Synonyms | CHEMBL4589207 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | dimethyl (2R,6R,11S,12S,13S,22S,23S,24S,35R,38R,39R)-13,24-diethyl-11,12,23-trihydroxy-30,31-dimethoxy-32-oxo-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),15,19,26,28,30,33-octaene-15,26-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C44H50N4O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKCRYYFSZHZVID-CMMMEIDRSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.897 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.14 |
| Compound Name | dimethyl (2R,6R,11S,12S,13S,22S,23S,24S,35R,38R,39R)-13,24-diethyl-11,12,23-trihydroxy-30,31-dimethoxy-32-oxo-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),15,19,26,28,30,33-octaene-15,26-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.348 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.348 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 810.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.473240437288136 |
| Inchi | InChI=1S/C44H50N4O11/c1-7-41-16-20(37(53)57-5)33-43(9-11-47(39(41)43)18-26(50)35(41)51)22-13-19-27(15-24(22)45-33)59-32-29(19)48-12-10-44-23-14-25(49)30(55-3)31(56-4)28(23)46-34(44)21(38(54)58-6)17-42(8-2,36(32)52)40(44)48/h13-15,26,29,32,35-36,39-40,45,50-52H,7-12,16-18H2,1-6H3/t26-,29+,32-,35+,36+,39-,40-,41+,42+,43-,44-/m0/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@@H]([C@H]2O)O)C5=C(N3)C=C6C(=C5)[C@@H]7[C@H](O6)[C@H]([C@]8(CC(=C9[C@@]1([C@H]8N7CC1)C1=CC(=O)C(=C(C1=N9)OC)OC)C(=O)OC)CC)O)C(=O)OC |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients