(1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40E)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one
PubChem CID: 90676167
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3261931 |
|---|---|
| Topological Polar Surface Area | 50.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40E)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C40H44N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFYNCKAJUOMQIE-IIIKJVOBSA-N |
| Fcsp3 | 0.575 |
| Logs | -3.826 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.933 |
| Compound Name | (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40E)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.346 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 612.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.207615078260871 |
| Inchi | InChI=1S/C40H44N4O2/c1-3-21-19-41-15-13-39-26-10-6-8-12-28(26)44-36(39)31(23(21)17-29(39)41)34-33(38(44)46)35(45)32-24-18-30-40(14-16-42(30)20-22(24)4-2)25-9-5-7-11-27(25)43(34)37(32)40/h3-12,23-24,29-37,45H,13-20H2,1-2H3/b21-3-,22-4-/t23-,24-,29-,30-,31+,32-,33+,34+,35-,36-,37-,39+,40+/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N(C6=CC=CC=C46)C(=O)[C@@H]7[C@@H]5N8[C@H]9[C@H]([C@@H]7O)[C@H]\1C[C@H]2[C@@]9(CCN2C/C1=C/C)C1=CC=CC=C18 |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Icaja (Plant) Rel Props:Source_db:cmaup_ingredients