[(1S,2S,3'S,4S,4'R,5'R,6S,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3',4'-dihydroxy-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: 11650960
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| Compound Synonyms | CHEMBL450738 |
|---|---|
| Topological Polar Surface Area | 323.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | [(1S,2S,3'S,4S,4'R,5'R,6S,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3',4'-dihydroxy-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 | -1.0 |
| Molecular Formula | C47H74O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVGXRNQGCORRIZ-MQKBMGKASA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -2.828 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.895 |
| Compound Name | [(1S,2S,3'S,4S,4'R,5'R,6S,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3',4'-dihydroxy-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 | 974.472 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 974.472 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 975.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.620745600000006 |
| Inchi | InChI=1S/C47H74O21/c1-17-16-60-47(41(59)31(17)51)18(2)30-26(68-47)13-25-23-8-7-21-11-22(12-29(62-20(4)50)46(21,6)24(23)9-10-45(25,30)5)63-42-38(58)36(56)39(19(3)61-42)66-44-40(35(55)33(53)28(15-49)65-44)67-43-37(57)34(54)32(52)27(14-48)64-43/h7,17-19,22-44,48-49,51-59H,8-16H2,1-6H3/t17-,18+,19-,22-,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+/m1/s1 |
| Smiles | C[C@@H]1CO[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)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)OC(=O)C)C)C)C)[C@H]([C@@H]1O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients