(1S,2R,7R,10S,11R,14R,15R,16S,17R,20R,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
PubChem CID: 162994427
Connections displayed (default: 10).
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| Topological Polar Surface Area | 23.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,7R,10S,11R,14R,15R,16S,17R,20R,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C27H43NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVKYZPBMZPJNAJ-NHEUOOHBSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -6.528 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.446 |
| Compound Name | (1S,2R,7R,10S,11R,14R,15R,16S,17R,20R,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 397.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 397.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.142111400000001 |
| Inchi | InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17-,19-,20+,21-,22+,23-,24+,25+,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@]3(CC[C@@H]5[C@@H]4CC=C6[C@]5(CC[C@H](C6)O)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients