(1S,2S,4S,9S,12S,13R,16S,18R,19R)-4,18,19-trihydroxy-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-[(2R)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]pentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-6-one
PubChem CID: 162652951
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4752789 |
|---|---|
| Topological Polar Surface Area | 394.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (1S,2S,4S,9S,12S,13R,16S,18R,19R)-4,18,19-trihydroxy-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-[(2R)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]pentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -4.3 |
| Molecular Formula | C51H82O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBLDSQZCJHFGML-YABSEGSNSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -2.795 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.097 |
| Compound Name | (1S,2S,4S,9S,12S,13R,16S,18R,19R)-4,18,19-trihydroxy-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-[(2R)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]pentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1078.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1078.52 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1079.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.963996600000005 |
| Inchi | InChI=1S/C51H82O24/c1-18(17-68-44-37(62)36(61)33(58)27(15-52)72-44)11-25-30(55)19(2)43-48(5)9-8-24-23(26(48)14-50(25,43)66)12-29(54)51(67)13-22(7-10-49(24,51)6)71-47-42(75-46-39(64)35(60)32(57)21(4)70-46)40(65)41(28(16-53)73-47)74-45-38(63)34(59)31(56)20(3)69-45/h18,20-29,31-42,44-47,52-54,56-67H,7-17H2,1-6H3/t18-,20+,21+,22+,23-,24+,25?,26+,27-,28-,29-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40+,41-,42-,44-,45+,46+,47-,48+,49-,50+,51+/m1/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6C[C@H]([C@]5(C4)O)O)C[C@]8(C7=C(C(=O)C8C[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O)C)C)CO)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trillium Tschonoskii (Plant) Rel Props:Source_db:cmaup_ingredients