(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,14-dihydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 11343557
Connections displayed (default: 10).
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| Topological Polar Surface Area | 307.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,14-dihydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C45H74O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDBILSSUSGXFLX-MYQXZSLJSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -2.92 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.956 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,14-dihydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 918.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.482 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 919.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.380821600000005 |
| Inchi | InChI=1S/C45H74O19/c1-18(17-58-42-39(36(54)33(51)28(16-47)62-42)63-40-37(55)34(52)31(49)20(3)59-40)8-11-45(57)19(2)30-26(64-45)14-25-23-7-6-21-12-22(60-41-38(56)35(53)32(50)27(15-46)61-41)13-29(48)44(21,5)24(23)9-10-43(25,30)4/h6,18-20,22-42,46-57H,7-17H2,1-5H3/t18-,19+,20+,22-,23-,24+,25+,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42-,43+,44+,45-/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Insularis (Plant) Rel Props:Source_db:cmaup_ingredients