(1R,4S,5R,8S,13R,14S,17R,18S,19R,22S)-5,18,22-trimethyl-24-azahexacyclo[12.11.0.01,17.04,13.05,10.019,24]pentacos-10-en-8-ol
PubChem CID: 101981524
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 | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4S,5R,8S,13R,14S,17R,18S,19R,22S)-5,18,22-trimethyl-24-azahexacyclo[12.11.0.01,17.04,13.05,10.019,24]pentacos-10-en-8-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C27H43NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIULLGYNXDNVAU-ZUFFWZSSSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -5.41 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.031 |
| Compound Name | (1R,4S,5R,8S,13R,14S,17R,18S,19R,22S)-5,18,22-trimethyl-24-azahexacyclo[12.11.0.01,17.04,13.05,10.019,24]pentacos-10-en-8-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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.104311400000001 |
| Inchi | InChI=1S/C27H43NO/c1-17-4-9-25-18(2)22-7-8-24-21-6-5-19-14-20(29)10-12-26(19,3)23(21)11-13-27(22,24)16-28(25)15-17/h5,17-18,20-25,29H,4,6-16H2,1-3H3/t17-,18-,20-,21+,22+,23-,24-,25+,26-,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)CN2C1)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients