(1S,6R,8S,11S,12R,15S,16S,19S,21S)-19-methoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol
PubChem CID: 163007023
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,6R,8S,11S,12R,15S,16S,19S,21S)-19-methoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C24H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZAJWRKZJNIUSA-FXMITRFCSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -5.254 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.974 |
| Compound Name | (1S,6R,8S,11S,12R,15S,16S,19S,21S)-19-methoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 358.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.292009200000002 |
| Inchi | InChI=1S/C24H38O2/c1-26-20-7-9-22-18(14-20)5-3-16-12-15-2-4-17-13-19(25)6-8-21(17)23(15)10-11-24(16)22/h2,16-25H,3-14H2,1H3/t16-,17+,18-,19-,20-,21-,22-,23-,24-/m0/s1 |
| Smiles | CO[C@H]1CC[C@H]2[C@H](C1)CC[C@@H]3[C@@H]2CC[C@@H]4[C@H]5CC[C@@H](C[C@H]5CC=C4C3)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients