(2R,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5'S,7S,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
PubChem CID: 11968386
Connections displayed (default: 10).
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| Topological Polar Surface Area | 276.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2R,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5'S,7S,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C44H70O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYFYLNYHNATVII-DPKKQBJLSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.185 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.051 |
| Compound Name | (2R,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5'S,7S,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 886.456 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 886.456 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 887.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.798961200000004 |
| Inchi | InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)13-24-22-6-5-20-11-21(47)12-29(43(20,4)23(22)8-9-42(24,30)3)59-41-38(34(52)32(50)27(14-45)58-41)61-40-36(54)37(33(51)28(15-46)57-40)60-39-35(53)31(49)25(48)17-55-39/h5,18-19,21-41,45-54H,6-17H2,1-4H3/t18-,19-,21+,22?,23?,24?,25+,26?,27+,28+,29+,30?,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42-,43-,44?/m0/s1 |
| Smiles | C[C@H]1CCC2([C@H](C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)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](CO9)O)O)O)O)C)C)C)OC1 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liriope Muscari (Plant) Rel Props:Source_db:cmaup_ingredients