(2S,3S,4R,5R,6R,8R,9R,11R)-2,4-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-2-[(1S)-1-(3,5,6-trimethyl-4-oxopyran-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-10-one
PubChem CID: 23247575
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3S,4R,5R,6R,8R,9R,11R)-2,4-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-2-[(1S)-1-(3,5,6-trimethyl-4-oxopyran-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C28H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOUMYPRKOBFGMC-PANALQQRSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.605 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.395 |
| Compound Name | (2S,3S,4R,5R,6R,8R,9R,11R)-2,4-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-2-[(1S)-1-(3,5,6-trimethyl-4-oxopyran-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.210775733333335 |
| Inchi | InChI=1S/C28H44O8/c1-11-21(29)13(3)25-15(5)23(31)17(7)28(35-25)18(8)24(32)16(6)27(33,36-28)19(9)26-14(4)22(30)12(2)20(10)34-26/h13,15-19,21,24-25,29,32-33H,11H2,1-10H3/t13-,15-,16-,17+,18+,19-,21-,24+,25+,27-,28-/m0/s1 |
| Smiles | CC[C@@H]([C@H](C)[C@@H]1[C@H](C(=O)[C@H]([C@@]2(O1)[C@@H]([C@@H]([C@@H]([C@](O2)([C@@H](C)C3=C(C(=O)C(=C(O3)C)C)C)O)C)O)C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oldenlandia Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tetraplodon Mnioides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients