(3S,3aR,5R,8R,8aS)-8-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,8-dihydroxy-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
PubChem CID: 11114722
Connections displayed (default: 10).
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| Topological Polar Surface Area | 256.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (3S,3aR,5R,8R,8aS)-8-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,8-dihydroxy-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Molecular Formula | C27H46O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOVPOPWCZBPBQQ-HKSXIDQLSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -0.785 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.481 |
| Compound Name | (3S,3aR,5R,8R,8aS)-8-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,8-dihydroxy-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.284 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8270300000000022 |
| Inchi | InChI=1S/C27H46O15/c1-24(2,42-23-21(35)20(34)18(32)15(8-28)40-23)12-4-5-26(38,14-7-17(31)25(3,37)13(14)6-12)11-39-27(10-30)22(36)19(33)16(9-29)41-27/h12-16,18-23,28-30,32-38H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,18-,19-,20+,21-,22+,23+,25+,26+,27-/m1/s1 |
| Smiles | C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients