(1R,2S,5S,7S,10S,11R,14S,15R,20R)-7-methoxy-1,11,14,17,17,20-hexamethyl-5-prop-1-en-2-yl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosane
PubChem CID: 162903347
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,5S,7S,10S,11R,14S,15R,20R)-7-methoxy-1,11,14,17,17,20-hexamethyl-5-prop-1-en-2-yl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosane |
| Prediction Hob | 0.0 |
| Xlogp | 9.9 |
| Molecular Formula | C31H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCXKATVJCKHQKG-MTDMQGMKSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -6.842 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.32 |
| Compound Name | (1R,2S,5S,7S,10S,11R,14S,15R,20R)-7-methoxy-1,11,14,17,17,20-hexamethyl-5-prop-1-en-2-yl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.764281000000002 |
| Inchi | InChI=1S/C31H52O2/c1-21(2)31-13-12-22-28(6,23(31)10-11-25(32-9)33-31)17-19-30(8)24-20-26(3,4)14-15-27(24,5)16-18-29(22,30)7/h22-25H,1,10-20H2,2-9H3/t22-,23-,24+,25-,27+,28+,29+,30-,31+/m0/s1 |
| Smiles | CC(=C)[C@]12CC[C@H]3[C@]([C@@H]1CC[C@H](O2)OC)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients