(3R,5S,6R)-6,10-dimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]spiro[4.5]dec-9-en-8-one
PubChem CID: 155536945
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4474428 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3R,5S,6R)-6,10-dimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]spiro[4.5]dec-9-en-8-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C26H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTPLUJNFDJTXMF-SUKSJZEMSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -2.576 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.222 |
| Compound Name | (3R,5S,6R)-6,10-dimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]spiro[4.5]dec-9-en-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0567890000000015 |
| Inchi | InChI=1S/C26H40O11/c1-12(15-4-5-26(8-15)13(2)6-16(27)7-14(26)3)9-34-25-23(33)21(31)20(30)18(37-25)11-36-24-22(32)19(29)17(28)10-35-24/h6,14-15,17-25,28-33H,1,4-5,7-11H2,2-3H3/t14-,15-,17+,18-,19+,20-,21+,22-,23-,24+,25-,26-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients