CID 441760
PubChem CID: 441760
Connections displayed (default: 10).
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| Compound Synonyms | STAPHIDINE, CHEBI:9250, C08712 |
|---|---|
| Topological Polar Surface Area | 15.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,1'R,5R,5'R,9R,11'R,14R,14'S,16S,17'R,18'R,19S,21R)-5,5',7,7'-tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane] |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C42H58N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIQIFBIWUBAPTB-WNRLEAPDSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -5.677 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.877 |
| Compound Name | CID 441760 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.455 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.455 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 606.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.698021800000001 |
| Inchi | InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3/t24-,25+,29-,30?,31?,32-,33-,34?,35+,36+,37+,38-,39-,40+,41-,42+/m1/s1 |
| Smiles | C[C@@]12CCC[C@]34[C@@H]1CC[C@]56[C@H]3C[C@H](CC5C4N(C2)C)[C@@]7(C6)CC[C@@]89[C@H]1C8C[C@]2([C@@H]9O7)CCC3=C(C2=C1)C[C@@H]1C[C@]3(CN(C1)C)C |
| Nring | 15.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients