(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
PubChem CID: 5320061
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | PZNPHSFXILSZTM-DDJWHQOCSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | (5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.324 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 432.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -5.766899000000002 |
| Inchi | InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16?,17-,18?,19?,20?,21?,22?,23?,24?,25+,26-,27?/m0/s1 |
| Smiles | C[C@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC(C6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1 |
| Xlogp | 5.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H44O4 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients