(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-10-hydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-one
PubChem CID: 101280176
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-10-hydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBZAUMGEQVDBJE-QVIFWINFSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -3.851 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.936 |
| Compound Name | (1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-10-hydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.7998020000000015 |
| Inchi | InChI=1S/C30H48O4/c1-25(2)19-10-13-29(7)20(27(19,5)12-11-21(25)31)9-8-17-22-23(26(3,4)33)18-16-30(22,24(32)34-18)15-14-28(17,29)6/h17-23,31,33H,8-16H2,1-7H3/t17-,18+,19+,20-,21+,22+,23-,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]34C[C@@H]([C@H]([C@@H]3[C@H]1CC[C@H]5[C@]2(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)C(C)(C)O)OC4=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arundo Donax (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients