[(1S,2S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2-[(1R,2S,3S,7R,10S,12S,13R,15R,16S,17R,18R)-2,12,15-trihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]propyl] acetate
PubChem CID: 163031534
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2-[(1R,2S,3S,7R,10S,12S,13R,15R,16S,17R,18R)-2,12,15-trihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]propyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C31H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVUWMLDZOFOLOE-GBSFDMTRSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -3.957 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.35 |
| Compound Name | [(1S,2S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2-[(1R,2S,3S,7R,10S,12S,13R,15R,16S,17R,18R)-2,12,15-trihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]propyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.605223000000001 |
| Inchi | InChI=1S/C31H42O12/c1-12-9-16(40-25(12)36)22(39-14(3)32)13(2)20-23-28(20,6)7-8-29-21(24(35)31(23,38)43-29)15(33)10-17-27(4,5)41-18-11-19(34)42-30(17,18)26(29)37/h12-13,15-18,20-23,26,33,37-38H,7-11H2,1-6H3/t12-,13+,15+,16+,17+,18-,20-,21+,22+,23+,26+,28-,29-,30-,31-/m1/s1 |
| Smiles | C[C@@H]1C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]45[C@@H]([C@H](C[C@@H]6[C@]7([C@H]4O)[C@@H](CC(=O)O7)OC6(C)C)O)C(=O)[C@@]3(O5)O)C)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients