(1R,2S,3S,6S,7R,10S,11R,14S,15S,17S,20S,21S,24S)-3,24-dihydroxy-3,7,12,15,20,24-hexamethyl-9,18-dioxaheptacyclo[13.10.1.02,11.02,14.06,10.016,25.017,21]hexacosa-12,16(25)-diene-8,19-dione
PubChem CID: 162913451
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,3S,6S,7R,10S,11R,14S,15S,17S,20S,21S,24S)-3,24-dihydroxy-3,7,12,15,20,24-hexamethyl-9,18-dioxaheptacyclo[13.10.1.02,11.02,14.06,10.016,25.017,21]hexacosa-12,16(25)-diene-8,19-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C30H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMKDAIKQCOMFGO-ALXLWFHTSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.531 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.67 |
| Compound Name | (1R,2S,3S,6S,7R,10S,11R,14S,15S,17S,20S,21S,24S)-3,24-dihydroxy-3,7,12,15,20,24-hexamethyl-9,18-dioxaheptacyclo[13.10.1.02,11.02,14.06,10.016,25.017,21]hexacosa-12,16(25)-diene-8,19-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.387092800000002 |
| Inchi | InChI=1S/C30H40O6/c1-13-11-19-27(4)12-18(21-22(27)24-16(7-9-28(21,5)33)14(2)26(32)36-24)30(19)20(13)23-17(8-10-29(30,6)34)15(3)25(31)35-23/h11,14-20,23-24,33-34H,7-10,12H2,1-6H3/t14-,15+,16-,17-,18-,19-,20-,23-,24-,27-,28-,29-,30-/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@]([C@@]34[C@H]5C[C@@]([C@@H]3C=C([C@H]4[C@H]2OC1=O)C)(C6=C5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ethulia Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Potamogeton Malaianus (Plant) Rel Props:Source_db:cmaup_ingredients