(3S,18R,21R)-1,3,8,8,15,21-hexamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid
PubChem CID: 5316241
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,18R,21R)-1,3,8,8,15,21-hexamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYHSVQAXUQAAJM-WZGBGCIYSA-N |
| Fcsp3 | 0.9 |
| Logs | -6.324 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.367 |
| Compound Name | (3S,18R,21R)-1,3,8,8,15,21-hexamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.984209000000002 |
| Inchi | InChI=1S/C30H46O3/c1-18-15-30(25(31)32)14-13-26(2,3)16-20(30)19-7-8-21-27(4)12-10-23-29(6,17-33-23)22(27)9-11-28(21,5)24(18)19/h7,18,20-24H,8-17H2,1-6H3,(H,31,32)/t18-,20?,21?,22?,23+,24?,27?,28?,29-,30?/m0/s1 |
| Smiles | C[C@H]1CC2(CCC(CC2C3=CCC4C5(CC[C@@H]6[C@](C5CCC4(C13)C)(CO6)C)C)(C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Buxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Spartium Junceum (Plant) Rel Props:Source_db:cmaup_ingredients