(2S)-2-[(1S)-1-[(1S,3R,6S,7R,8R,11S,12S,14R,15R,16R)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-5-methyl-2,5-dihydropyran-6-one
PubChem CID: 100978846
Connections displayed (default: 10).
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| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S)-2-[(1S)-1-[(1S,3R,6S,7R,8R,11S,12S,14R,15R,16R)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-5-methyl-2,5-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C41H64O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYIUAQYXUMWOJX-CIVAYQJQSA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -3.802 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.341 |
| Compound Name | (2S)-2-[(1S)-1-[(1S,3R,6S,7R,8R,11S,12S,14R,15R,16R)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-5-methyl-2,5-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.43 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 780.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.672183800000004 |
| Inchi | InChI=1S/C41H64O14/c1-19-6-7-23(52-34(19)50)20(2)28-21(44)14-39(5)26-9-8-25-37(3,18-43)27(10-11-40(25)17-41(26,40)13-12-38(28,39)4)54-36-33(29(46)22(45)16-51-36)55-35-32(49)31(48)30(47)24(15-42)53-35/h6-7,19-33,35-36,42-49H,8-18H2,1-5H3/t19?,20-,21-,22+,23+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,35+,36+,37+,38-,39+,40-,41+/m1/s1 |
| Smiles | CC1C=C[C@H](OC1=O)[C@@H](C)[C@H]2[C@@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilegia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients