(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,7R,9S,10R,13S,15S)-15-hydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol
PubChem CID: 102478827
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 | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,7R,9S,10R,13S,15S)-15-hydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C26H42O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VCAJWPCMGGZDIY-VWHHIUFVSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -3.396 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.485 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,7R,9S,10R,13S,15S)-15-hydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 466.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9840130000000005 |
| Inchi | InChI=1S/C26H42O7/c1-13-14-5-6-18-25(4)11-15(32-23-21(30)20(29)19(28)16(12-27)33-23)10-24(2,3)17(25)7-8-26(18,9-14)22(13)31/h14-23,27-31H,1,5-12H2,2-4H3/t14-,15+,16+,17-,18+,19+,20-,21+,22-,23+,25-,26-/m0/s1 |
| Smiles | C[C@]12C[C@@H](CC([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)C(=C)[C@@H]4O)(C)C)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 Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients