(2S,3S,4R,5R,6R,8R,9R,11R)-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-10-one
PubChem CID: 23247576
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3S,4R,5R,6R,8R,9R,11R)-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C29H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCZWKSBUBPXEDG-KPVJLKNWSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -3.698 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.628 |
| Compound Name | (2S,3S,4R,5R,6R,8R,9R,11R)-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 522.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4993098000000025 |
| Inchi | InChI=1S/C29H46O8/c1-11-21(30)13(3)26-16(6)24(32)18(8)29(36-26)19(9)25(33)17(7)28(34,37-29)20(10)27-15(5)23(31)14(4)22(12-2)35-27/h13,16-21,25-26,30,33-34H,11-12H2,1-10H3/t13-,16-,17-,18+,19+,20-,21-,25+,26+,28-,29-/m0/s1 |
| Smiles | CCC1=C(C(=O)C(=C(O1)[C@H](C)[C@@]2([C@H]([C@H]([C@H]([C@@]3(O2)[C@@H](C(=O)[C@@H]([C@H](O3)[C@@H](C)[C@H](CC)O)C)C)C)O)C)O)C)C |
| 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