(1S,2S,4S,10R,11R,15S)-4-(furan-3-yl)-2,10-dimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione
PubChem CID: 101009665
Connections displayed (default: 10).
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| Topological Polar Surface Area | 165.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,4S,10R,11R,15S)-4-(furan-3-yl)-2,10-dimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C26H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGYRHGJBLWSBEE-HFTYGKCJSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.614 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.037 |
| Compound Name | (1S,2S,4S,10R,11R,15S)-4-(furan-3-yl)-2,10-dimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.274992200000002 |
| Inchi | InChI=1S/C26H32O11/c1-24-8-15(12-4-6-33-10-12)35-21(31)14(24)3-5-25(2)17(24)7-13-11-34-23(32)26(13,25)37-22-20(30)19(29)18(28)16(9-27)36-22/h3-4,6,10,13,15-20,22,27-30H,5,7-9,11H2,1-2H3/t13-,15-,16+,17-,18+,19-,20+,22-,24+,25+,26-/m0/s1 |
| Smiles | C[C@@]12CC=C3C(=O)O[C@@H](C[C@]3([C@@H]1C[C@@H]4[C@@]2(C(=O)OC4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C6=COC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients