(1S,3R,7R,10S,13S,14R,15S)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,14-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-17-en-5-one
PubChem CID: 163004327
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,7R,10S,13S,14R,15S)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,14-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-17-en-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C29H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYZBRJBCXFYKTL-KVXBEUIPSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.145 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.655 |
| Compound Name | (1S,3R,7R,10S,13S,14R,15S)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,14-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-17-en-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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.676712200000002 |
| Inchi | InChI=1S/C29H40O8/c1-14-10-18(35-25(14)33)24(32)15(2)16-11-21(30)27(5)17(16)8-9-28(34)13-29-19(6-7-20(27)28)26(3,4)36-22(29)12-23(31)37-29/h10,15,18-22,24,30,32,34H,6-9,11-13H2,1-5H3/t15-,18-,19-,20-,21-,22+,24-,27-,28-,29+/m0/s1 |
| Smiles | CC1=C[C@H](OC1=O)[C@H]([C@@H](C)C2=C3CC[C@@]4(C[C@@]56[C@@H](CC[C@H]4[C@]3([C@H](C2)O)C)C(O[C@@H]5CC(=O)O6)(C)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients