(1S,2S,10S,11R,13R,14R,15S)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-2,11,14-triol
PubChem CID: 102117007
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,10S,11R,13R,14R,15S)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-2,11,14-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C16H27NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDHYWTNJXQMCMQ-WEOIMSBESA-N |
| Fcsp3 | 1.0 |
| Logs | -2.098 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.782 |
| Compound Name | (1S,2S,10S,11R,13R,14R,15S)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-2,11,14-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 281.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 281.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0004551999999998 |
| Inchi | InChI=1S/C16H27NO3/c1-10-9-15-11-4-2-6-17(15)7-3-5-16(15,20)12(14(10)19)8-13(11)18/h10-14,18-20H,2-9H2,1H3/t10-,11+,12+,13+,14+,15-,16-/m0/s1 |
| Smiles | C[C@H]1C[C@@]23[C@@H]4CCCN2CCC[C@@]3([C@@H]([C@@H]1O)C[C@H]4O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gunnera Perpensa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Source_db:cmaup_ingredients