(1R,2S,6R,8R,9S,10S,11R,12S,13R,16R,18S)-10-hydroxy-2-(2-methoxypropan-2-yl)-16-(2-methylprop-1-enyl)-7,14,15-trioxahexacyclo[9.5.2.01,12.04,18.06,8.09,13]octadec-3-ene-5,17-dione
PubChem CID: 163188615
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 915.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,6R,8R,9S,10S,11R,12S,13R,16R,18S)-10-hydroxy-2-(2-methoxypropan-2-yl)-16-(2-methylprop-1-enyl)-7,14,15-trioxahexacyclo[9.5.2.01,12.04,18.06,8.09,13]octadec-3-ene-5,17-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YXOKLDJVQQTVQC-ZWYFPDKCSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -2.005 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.995 |
| Compound Name | (1R,2S,6R,8R,9S,10S,11R,12S,13R,16R,18S)-10-hydroxy-2-(2-methoxypropan-2-yl)-16-(2-methylprop-1-enyl)-7,14,15-trioxahexacyclo[9.5.2.01,12.04,18.06,8.09,13]octadec-3-ene-5,17-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8037140000000016 |
| Inchi | InChI=1S/C23H28O7/c1-8(2)6-11-23-10(22(3,4)27-5)7-9-12(21(23)26)13-15(23)18(30-29-11)14(17(13)25)19-20(28-19)16(9)24/h6-7,10-15,17-20,25H,1-5H3/t10-,11-,12-,13+,14-,15-,17+,18+,19-,20+,23-/m1/s1 |
| Smiles | CC(=C[C@@H]1[C@@]23[C@H](C=C4[C@@H](C2=O)[C@H]5[C@@H]3[C@H]([C@@H]([C@H]5O)[C@@H]6[C@H](C4=O)O6)OO1)C(C)(C)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients