(1R,2R,4S,6R,7S,8R,9S,12R,13S,14S,15S,16S,17S,18R,20S)-14,15,16,17,18,20-hexahydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
PubChem CID: 163073670
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1R,2R,4S,6R,7S,8R,9S,12R,13S,14S,15S,16S,17S,18R,20S)-14,15,16,17,18,20-hexahydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C27H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCRIYRYJISADPS-FTVODURRSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.528 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.083 |
| Compound Name | (1R,2R,4S,6R,7S,8R,9S,12R,13S,14S,15S,16S,17S,18R,20S)-14,15,16,17,18,20-hexahydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9933696000000003 |
| Inchi | InChI=1S/C27H40O9/c1-11-5-8-26(35-10-11)12(2)17-15(36-26)9-14-16-13(6-7-24(14,17)3)25(4)21(31)19(29)20(30)23(33)27(25,34)22(32)18(16)28/h12-21,23,28-31,33-34H,1,5-10H2,2-4H3/t12-,13+,14+,15-,16-,17-,18-,19+,20-,21+,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]3[C@@H](C(=O)[C@]5([C@@]4([C@@H]([C@@H]([C@@H]([C@@H]5O)O)O)O)C)O)O)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