(1S,3R,7R,10S,13S,14R,16S,18R,19R)-1-hydroxy-18-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-5-one
PubChem CID: 163078188
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,10S,13S,14R,16S,18R,19R)-1-hydroxy-18-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C29H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOPJKUNZSJEAIR-UWVLIZAUSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.268 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.774 |
| Compound Name | (1S,3R,7R,10S,13S,14R,16S,18R,19R)-1-hydroxy-18-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 516.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.268912200000003 |
| Inchi | InChI=1S/C29H40O8/c1-14-10-17(34-24(14)32)23(31)15(2)16-11-21-29(36-21)19-7-6-18-25(3,4)35-20-12-22(30)37-28(18,20)13-27(19,33)9-8-26(16,29)5/h10,15-21,23,31,33H,6-9,11-13H2,1-5H3/t15-,16+,17-,18-,19-,20+,21-,23-,26+,27-,28+,29-/m0/s1 |
| Smiles | CC1=C[C@H](OC1=O)[C@H]([C@@H](C)[C@H]2C[C@H]3[C@@]4([C@@]2(CC[C@]5([C@@H]4CC[C@@H]6[C@]7(C5)[C@@H](CC(=O)O7)OC6(C)C)O)C)O3)O |
| 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