[(1R,2S,11S,14S,15R,18S,20R)-6-hydroxy-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-18-yl] acetate
PubChem CID: 163014018
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,11S,14S,15R,18S,20R)-6-hydroxy-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-18-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C29H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKVBAMSBWAVUFF-YZAHESNCSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -5.004 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.091 |
| Compound Name | [(1R,2S,11S,14S,15R,18S,20R)-6-hydroxy-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-18-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.222581654545457 |
| Inchi | InChI=1S/C29H42O4/c1-17-14-20(31)15-19-16-23-28(6)11-8-21-26(3,4)24(32-18(2)30)10-12-27(21,5)22(28)9-13-29(23,7)33-25(17)19/h14-15,21-24,31H,8-13,16H2,1-7H3/t21-,22-,23-,24-,27-,28+,29-/m0/s1 |
| Smiles | CC1=CC(=CC2=C1O[C@]3(CC[C@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@H]3C2)C)(C)C)OC(=O)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Turkestanorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients