(1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol
PubChem CID: 10873914
Connections displayed (default: 10).
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C28H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPQDOUZJNYLTPG-JZCQWWPHSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.334 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.378 |
| Compound Name | (1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.615268000000001 |
| Inchi | InChI=1S/C28H42O4/c1-18(2)19(3)7-8-20(4)22-10-12-26-23(22,5)13-15-27-24(6)11-9-21(29)17-25(24,31-32-27)14-16-28(26,27)30-26/h7-8,14,16,18-22,29H,9-13,15,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@]23[C@@]1(CC[C@@]45[C@]2(O3)C=C[C@@]6([C@@]4(CC[C@@H](C6)O)C)OO5)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Suberosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients