(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,10S,11S,13R)-11,13,15-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol
PubChem CID: 6325426
Connections displayed (default: 10).
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| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,10S,11S,13R)-11,13,15-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C26H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNSGKIAYGVXQHP-INRRZXOASA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -2.838 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.1 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,10S,11S,13R)-11,13,15-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6578006000000007 |
| Inchi | InChI=1S/C26H42O9/c1-12-21(32)25-8-5-15-23(2,3)16(35-22-19(31)18(30)17(29)14(10-27)34-22)6-7-24(15,4)20(25)13(28)9-26(12,33)11-25/h13-22,27-33H,1,5-11H2,2-4H3/t13-,14+,15+,16?,17+,18-,19+,20-,21?,22-,24?,25+,26-/m0/s1 |
| Smiles | CC1([C@H]2CC[C@@]34C[C@@](C[C@@H]([C@H]3C2(CCC1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)(C(=C)C4O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients