(1R,3R,6S,8R,10R,13R,14R)-3,6-dihydroxy-5,5,14-trimethyl-9-methylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.03,8]hexadecan-4-one
PubChem CID: 102013421
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3R,6S,8R,10R,13R,14R)-3,6-dihydroxy-5,5,14-trimethyl-9-methylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.03,8]hexadecan-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C26H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOMFYZURGITBHF-CWUJBPFBSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -2.764 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.798 |
| Compound Name | (1R,3R,6S,8R,10R,13R,14R)-3,6-dihydroxy-5,5,14-trimethyl-9-methylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.03,8]hexadecan-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6138014000000016 |
| Inchi | InChI=1S/C26H40O9/c1-12-14-6-5-13-8-25(14,11-26(33)15(12)7-17(28)23(2,3)22(26)32)10-24(13,4)35-21-20(31)19(30)18(29)16(9-27)34-21/h13-21,27-31,33H,1,5-11H2,2-4H3/t13-,14+,15-,16-,17+,18-,19+,20-,21+,24-,25+,26-/m1/s1 |
| Smiles | C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@H]4C[C@@H](C(C(=O)[C@]4(C3)O)(C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)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