(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,6S,10R,13R,14R)-14-hydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadeca-2,4(8)-dienyl]oxy]oxane-3,4,5-triol
PubChem CID: 102013420
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,6S,10R,13R,14R)-14-hydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadeca-2,4(8)-dienyl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C26H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQXAOIYTWNOVPZ-MQYCAUTASA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.608 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.975 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,6S,10R,13R,14R)-14-hydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadeca-2,4(8)-dienyl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2723146000000005 |
| Inchi | InChI=1S/C26H38O7/c1-13-15-9-19(33-23-22(30)21(29)20(28)18(11-27)32-23)24(2,3)17(15)7-8-26-10-14(5-6-16(13)26)25(4,31)12-26/h7-8,14,16,18-23,27-31H,1,5-6,9-12H2,2-4H3/t14-,16+,18-,19+,20-,21+,22-,23+,25-,26+/m1/s1 |
| Smiles | C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)C4=C(C=C3)C([C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pieris Formosa (Plant) Rel Props:Source_db:cmaup_ingredients