[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl] acetate
PubChem CID: 44575241
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| Compound Synonyms | CHEMBL499934 |
|---|---|
| Topological Polar Surface Area | 382.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | [(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C52H82O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYXRRPJFAZJWMW-DNBYBFJXSA-N |
| Fcsp3 | 0.9423076923076924 |
| Logs | -2.744 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.21 |
| Compound Name | [(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1106.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1106.51 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1107.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.517358600000003 |
| Inchi | InChI=1S/C52H82O25/c1-19-8-11-52(67-18-19)20(2)32-27(77-52)14-26-24-7-6-22-12-23(13-31(68-21(3)56)51(22,5)25(24)9-10-50(26,32)4)69-46-41(65)37(61)42(30(17-55)72-46)73-49-44(75-47-39(63)35(59)33(57)28(15-53)70-47)43(34(58)29(16-54)71-49)74-48-40(64)36(60)38(62)45(66)76-48/h6,19-20,23-49,53-55,57-66H,7-18H2,1-5H3/t19-,20-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36+,37+,38+,39+,40-,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,52+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)OC(=O)C)C)C)C)OC1 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all