(2R,3R,4R,5S,6R)-2-[[(14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
PubChem CID: 11968771
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,4R,5S,6R)-2-[[(14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C27H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKJDYXCAVKUJHY-CJKPYVLXSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.105 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.305 |
| Compound Name | (2R,3R,4R,5S,6R)-2-[[(14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.713773400000001 |
| Inchi | InChI=1S/C27H46O8/c1-24(15-34-23-21(31)20(30)22(33-3)17(12-28)35-23)8-4-9-25(2)18(24)7-10-26-11-16(5-6-19(25)26)27(32,13-26)14-29/h16-23,28-32H,4-15H2,1-3H3/t16?,17-,18?,19?,20-,21-,22-,23-,24?,25?,26?,27+/m1/s1 |
| Smiles | CC1(CCCC2(C1CCC34C2CCC(C3)[C@](C4)(CO)O)C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helenium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Microlepia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients