(1S,5S,7S,10S,14S,16S,20R,22R)-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-22-ol
PubChem CID: 9932453
Connections displayed (default: 10).
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| Topological Polar Surface Area | 67.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,5S,7S,10S,14S,16S,20R,22R)-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-22-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C27H46N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPTJKUUQUDRHTL-URCRZPMWSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.13 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.532 |
| Compound Name | (1S,5S,7S,10S,14S,16S,20R,22R)-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-22-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.356 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.647597400000001 |
| Inchi | InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19?,20?,21+,22?,23?,24?,25+,26+,27-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2(C([C@H](C3C(O2)C[C@@H]4[C@@]3(CCC5C4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Capsicastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients