CID 15816477
PubChem CID: 15816477
Connections displayed (default: 10).
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| Compound Synonyms | bn(2), CHEMBL342155, NS00094385 |
|---|---|
| Topological Polar Surface Area | 98.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C30H42N2O4S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYEOLAMWQVWASS-XKCSGWQSSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.757 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.095 |
| Compound Name | CID 15816477 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.287 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.260806600000002 |
| Inchi | InChI=1S/C30H42N2O4S/c1-19-3-5-25(21-9-13-35-15-21)31-23(19)7-11-29(27(31)33)17-30(37-18-29)12-8-24-20(2)4-6-26(32(24)28(30)34)22-10-14-36-16-22/h9-10,13-16,19-20,23-28,33-34H,3-8,11-12,17-18H2,1-2H3/t19-,20-,23+,24+,25+,26+,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3([C@H]2O)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nuphar Pumilum (Plant) Rel Props:Source_db:cmaup_ingredients