(1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
PubChem CID: 44584169
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL451567 |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Is Pains | False |
| Molecular Formula | C46H72O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUHHCLUNWYNJMF-BLLFROECSA-N |
| Fcsp3 | 0.9347826086956522 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 928.467 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 928.467 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 929.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.045290600000005 |
| Inchi | InChI=1S/C46H72O19/c1-41(2)11-20-19-7-8-26-42(3)12-21(48)36(43(4,18-47)25(42)9-10-44(26,5)45(19,6)13-27(51)46(20)14-28(41)63-40(46)58)65-38-34(57)32(55)31(54)24(62-38)17-61-39-35(30(53)23(50)16-60-39)64-37-33(56)29(52)22(49)15-59-37/h7,20-39,47-57H,8-18H2,1-6H3/t20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39+,42+,43+,44-,45-,46-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@@H]([C@]56[C@@H]4CC([C@H](C5)OC6=O)(C)C)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gleditsia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients