(1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione
PubChem CID: 163026957
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 57.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C27H39NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRKNTCDSHHKHTC-DLCJTMOXSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -4.1 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.601 |
| Compound Name | (1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 425.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.293 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 425.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.024000600000001 |
| Inchi | InChI=1S/C27H39NO3/c1-14-4-7-22-15(2)18-5-6-19-20(24(18)26(31)28(22)13-14)12-21-25(19)23(30)11-16-10-17(29)8-9-27(16,21)3/h10,14-15,18-25,30H,4-9,11-13H2,1-3H3/t14-,15+,18+,19+,20+,21-,22-,23-,24-,25+,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@H]3C(=O)N2C1)C[C@H]5[C@@H]4[C@H](CC6=CC(=O)CC[C@]56C)O)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