[(1R,4S,5R,9R,10S,13S,14S,16R)-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methanol
PubChem CID: 44566807
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL507007 |
|---|---|
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,4S,5R,9R,10S,13S,14S,16R)-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methanol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGFBAYGZACDVJQ-RKBSHRPMSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 1.0 |
| Compound Name | [(1R,4S,5R,9R,10S,13S,14S,16R)-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4148388 |
| Inchi | InChI=1S/C20H32O2/c1-17(12-21)8-4-9-18(2)14(17)7-10-20-11-13(5-6-15(18)20)19(3)16(20)22-19/h13-16,21H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,18+,19-,20+/m0/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@@H](C3)[C@]5([C@@H]4O5)C)C)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients