(5'R,6R,7S,9S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
PubChem CID: 9910584
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | QMQIQBOGXYYATH-DIIYABEASA-N |
| Fcsp3 | 0.925925925925926 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | (5'R,6R,7S,9S,13R,14R,16R)-5',7,9,13-tetramethylspiro[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 | 430.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.308 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5'R,6R,7S,9S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.4708998000000015 |
| Inchi | InChI=1S/C27H42O4/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/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19?,20?,21?,22?,23-,24?,25+,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1 |
| Xlogp | 4.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H42O4 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients