(1S,3S,4R,8S,9R,11S,14S,15S,18R,19R)-6,6,10,10,15,19-hexamethyl-18-[(2R)-6-methylhept-5-en-2-yl]-5,7-dioxahexacyclo[12.7.0.01,3.03,11.04,8.015,19]henicosan-9-ol
PubChem CID: 101574638
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3S,4R,8S,9R,11S,14S,15S,18R,19R)-6,6,10,10,15,19-hexamethyl-18-[(2R)-6-methylhept-5-en-2-yl]-5,7-dioxahexacyclo[12.7.0.01,3.03,11.04,8.015,19]henicosan-9-ol |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C33H54O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYIJRGIOLKMBCR-WHHLIWQDSA-N |
| Fcsp3 | 0.9393939393939394 |
| Logs | -7.092 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.791 |
| Compound Name | (1S,3S,4R,8S,9R,11S,14S,15S,18R,19R)-6,6,10,10,15,19-hexamethyl-18-[(2R)-6-methylhept-5-en-2-yl]-5,7-dioxahexacyclo[12.7.0.01,3.03,11.04,8.015,19]henicosan-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.407 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.407 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 498.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.464510400000002 |
| Inchi | InChI=1S/C33H54O3/c1-20(2)11-10-12-21(3)22-15-16-31(9)24-14-13-23-28(4,5)26(34)25-27(36-29(6,7)35-25)33(23)19-32(24,33)18-17-30(22,31)8/h11,21-27,34H,10,12-19H2,1-9H3/t21-,22-,23+,24+,25+,26+,27+,30-,31+,32+,33-/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@@H]6[C@H]([C@@H](C5(C)C)O)OC(O6)(C)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients