(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18R)-16-[(2R,3R,4S,5R,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-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101669619
Connections displayed (default: 10).
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| Topological Polar Surface Area | 317.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18R)-16-[(2R,3R,4S,5R,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-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C46H78O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXNWUZQUMFCSBX-ZKZCEDOJSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.698 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.01 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18R)-16-[(2R,3R,4S,5R,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-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 950.509 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 950.509 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 951.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.989282000000005 |
| Inchi | InChI=1S/C46H78O20/c1-19(18-60-41-38(57)35(54)32(51)28(15-47)62-41)8-11-46(59-5)20(2)31-27(66-46)13-24-22-7-6-21-12-26(25(50)14-45(21,4)23(22)9-10-44(24,31)3)61-43-40(37(56)34(53)30(17-49)64-43)65-42-39(58)36(55)33(52)29(16-48)63-42/h19-43,47-58H,6-18H2,1-5H3/t19-,20+,21-,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?/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients