(1R,11S,13S,17R,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene
PubChem CID: 131876481
Connections displayed (default: 10).
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| Topological Polar Surface Area | 13.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,11S,13S,17R,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C38H40N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XISKMNBBUQQBBE-CKFFPJIXSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.236 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.219 |
| Compound Name | (1R,11S,13S,17R,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.325 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -6.156077771428574 |
| Inchi | InChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3-,24-4-,27-21?,28-22?/t25-,26-,33-,34-,35-,36-,37+,38+/m0/s1 |
| Smiles | C/C=C/1\[C@H]2C3=CN4C5=CC=CC=C5[C@@]67[C@@H]4C(=CN8[C@@H]3[C@]9(C3=CC=CC=C83)[C@H](C2)N(C1)CC9)[C@@H]1/C(=C\C)/CN([C@H]6C1)CC7 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Verbena Stricta (Plant) Rel Props:Source_db:cmaup_ingredients