(6S,23R)-20-hydroxy-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
PubChem CID: 5315861
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S,23R)-20-hydroxy-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C26H41NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HACRWLXAPKHHLM-HDMFEEIWSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -4.848 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.027 |
| Compound Name | (6S,23R)-20-hydroxy-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 399.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.314 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 399.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.360537800000001 |
| Inchi | InChI=1S/C26H41NO2/c1-15-3-5-17-9-16-4-6-19-20(22(16)14-27(17)13-15)11-23-21(19)12-25(29)24-10-18(28)7-8-26(23,24)2/h15-24,28H,3-14H2,1-2H3/t15-,16?,17?,18?,19?,20?,21?,22?,23?,24?,26+/m0/s1 |
| Smiles | C[C@H]1CCC2CC3CCC4C(C3CN2C1)CC5C4CC(=O)C6[C@@]5(CCC(C6)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysotoxum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fritillaria Taipaiensis (Plant) Rel Props:Source_db:cmaup_ingredients