(1S,2S,3R,6R,8R,12S,16S,18S,20R)-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosane-6,20-diol
PubChem CID: 162945579
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,3R,6R,8R,12S,16S,18S,20R)-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosane-6,20-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C23H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSFVVWQLSSOGPN-CDSTXHPVSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -4.758 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.083 |
| Compound Name | (1S,2S,3R,6R,8R,12S,16S,18S,20R)-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosane-6,20-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.496024000000001 |
| Inchi | InChI=1S/C23H34O5/c1-12-13-8-14-17-21-11-26-23(25,22(17,9-13)18(12)24)10-15(21)19(2,3)7-6-16(21)28-20(4,5)27-14/h13-18,24-25H,1,6-11H2,2-5H3/t13-,14+,15-,16+,17+,18-,21+,22+,23-/m1/s1 |
| Smiles | CC1(CC[C@H]2[C@]34[C@@H]1C[C@]([C@]56[C@H]3[C@H](C[C@H](C5)C(=C)[C@H]6O)OC(O2)(C)C)(OC4)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients