(1S,2R,4S,6R,7S,8R,9S,12R,13R,14R,16S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
PubChem CID: 162973104
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,4S,6R,7S,8R,9S,12R,13R,14R,16S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C27H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALTRINCJVPIQNK-HWOQDVLDSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -4.624 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.792 |
| Compound Name | (1S,2R,4S,6R,7S,8R,9S,12R,13R,14R,16S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.061500600000001 |
| Inchi | InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18-,19+,20+,21+,22-,23+,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@]2(CC[C@@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients