(1R,2S,6S,9S,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol
PubChem CID: 162976865
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 | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,6S,9S,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C27H43NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMMRSXNAPFQLLU-OHMSHBSYSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -5.582 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.247 |
| Compound Name | (1R,2S,6S,9S,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-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 | -6.1295114 |
| Inchi | InChI=1S/C27H43NO/c1-16-4-9-26-17(2)20-7-8-21-22-6-5-18-12-19(29)10-11-27(18,3)25(22)13-23(21)24(20)15-28(26)14-16/h5,16-17,19-26,29H,4,6-15H2,1-3H3/t16-,17-,19-,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@H]5CC=C6C[C@H](CC[C@@]6([C@@H]5C[C@H]4[C@@H]3CN2C1)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Stenophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Lotus (Plant) Rel Props:Source_db:cmaup_ingredients