(1R,2S,5R,6S,9R,10R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10,16-trihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
PubChem CID: 162882009
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,5R,6S,9R,10R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10,16-trihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLEDIBWJOFQRQQ-GVHGHSFLSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.021 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.451 |
| Compound Name | (1R,2S,5R,6S,9R,10R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10,16-trihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.064190400000002 |
| Inchi | InChI=1S/C30H46O6/c1-24(2)12-11-22(35-24)28(7)29(34)15-14-27(6)17-8-9-19-25(3,4)20(31)10-13-26(19,5)18(17)16-21(32)30(27,29)23(33)36-28/h16-17,19-22,31-32,34H,8-15H2,1-7H3/t17-,19-,20-,21+,22+,26+,27-,28-,29-,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@]3([C@@]1([C@@H](C=C4[C@@H]2CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C(=O)O[C@@]3(C)[C@H]6CCC(O6)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticescens (Plant) Rel Props:Source_db:cmaup_ingredients