dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-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),11,15,19,26,28,30,33-nonaene-15,26-dicarboxylate
PubChem CID: 11735379
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| Compound Synonyms | CHEMBL4532641 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-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),11,15,19,26,28,30,33-nonaene-15,26-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C44H48N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJORVUPTMWCSJT-BFENJZFZSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.183 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.56 |
| Compound Name | dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-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),11,15,19,26,28,30,33-nonaene-15,26-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 776.342 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 776.342 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 776.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4241941368421065 |
| Inchi | InChI=1S/C44H48N4O9/c1-7-41-10-9-13-47-14-11-43(39(41)47)24-16-21-28(18-26(24)45-34(43)22(19-41)37(51)55-5)57-33-30(21)48-15-12-44-25-17-27(49)31(53-3)32(54-4)29(25)46-35(44)23(38(52)56-6)20-42(8-2,36(33)50)40(44)48/h9-10,16-18,30,33,36,39-40,45,50H,7-8,11-15,19-20H2,1-6H3/t30-,33+,36-,39+,40+,41+,42-,43+,44+/m1/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)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