dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate
PubChem CID: 162927098
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C41H46N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQCQZSHDSKTQMX-SWLLEWQSSA-N |
| Fcsp3 | 0.5609756097560976 |
| Logs | -5.341 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.076 |
| Compound Name | dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.347 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.347 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 674.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.766320400000002 |
| Inchi | InChI=1S/C41H46N4O5/c1-6-22-20-43-14-12-39-27-19-32-28(18-30(27)42(3)36(39)31(43)16-24(22)34(39)37(46)48-4)40-13-15-44-21-23(7-2)25-17-33(44)41(40,50-32)45(35(25)38(47)49-5)29-11-9-8-10-26(29)40/h6-11,18-19,24-25,31,33-36H,12-17,20-21H2,1-5H3/b22-6-,23-7-/t24-,25-,31+,33-,34-,35+,36+,39+,40-,41+/m1/s1 |
| Smiles | C/C=C\1/CN2CC[C@]34[C@H]([C@@H]1C[C@H]2[C@@H]3N(C5=C4C=C6C(=C5)[C@]78CCN9C/C(=C/C)/[C@H]1C[C@@H]9[C@@]7(O6)N([C@@H]1C(=O)OC)C1=CC=CC=C81)C)C(=O)OC |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Rhombifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Galipea Bracteata (Plant) Rel Props:Source_db:cmaup_ingredients