(1R,2S,6S,9S,10S,11R,12S,14S,15S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,12,20-triol
PubChem CID: 162945498
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| Compound Synonyms | CHEMBL4858690 |
|---|---|
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,6S,9S,10S,11R,12S,14S,15S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,12,20-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C27H43NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMMINDRCVQZDMN-SLZUFSGJSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.272 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.16 |
| Compound Name | (1R,2S,6S,9S,10S,11R,12S,14S,15S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,12,20-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 429.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.708799000000001 |
| Inchi | InChI=1S/C27H43NO3/c1-15-4-7-24-27(3,31)25-21(14-28(24)13-15)19-11-22-18(20(19)12-23(25)30)6-5-16-10-17(29)8-9-26(16,22)2/h5,15,17-25,29-31H,4,6-14H2,1-3H3/t15-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C[C@H]4[C@@H]3CN2C1)C)O)O)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients