S-methyl (2R)-2-[(1S,3R,5R)-3-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]-2-hydroxyethanethioate
PubChem CID: 163014985
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 322.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | S-methyl (2R)-2-[(1S,3R,5R)-3-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]-2-hydroxyethanethioate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C44H70O19S |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVOYZIGGQXOALD-ZOLYETPUSA-N |
| Fcsp3 | 0.9772727272727272 |
| Logs | -3.484 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.816 |
| Compound Name | S-methyl (2R)-2-[(1S,3R,5R)-3-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]-2-hydroxyethanethioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 934.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.423 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 935.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.659570400000003 |
| Inchi | InChI=1S/C44H70O19S/c1-17(22-14-41(5)39(2,3)62-44(61-22,63-41)34(53)36(54)64-7)19-8-9-20-26-21(10-11-40(19,20)4)42(6)25(46)12-18(13-43(42,55)35-33(26)60-35)57-38-32(52)30(50)28(48)24(59-38)16-56-37-31(51)29(49)27(47)23(15-45)58-37/h17-35,37-38,45-53,55H,8-16H2,1-7H3/t17-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,37+,38+,40+,41+,42-,43-,44-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]4[C@H](O4)[C@@]5([C@@]3([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)O)C)[C@H]8C[C@@]9(C(O[C@](O8)(O9)[C@H](C(=O)SC)O)(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients