(2R,3R,4S,5S,6R)-2-[4-[(18R)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-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: 6325818
Connections displayed (default: 10).
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| Topological Polar Surface Area | 346.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[4-[(18R)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-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 | -1.3 |
| Molecular Formula | C49H82O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNLNTGLCBAHLPE-RYHWIWLOSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.805 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.19 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[4-[(18R)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-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 | 1022.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1022.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1023.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.440672600000005 |
| Inchi | InChI=1S/C49H82O22/c1-20(16-63-44-40(60)36(56)35(55)30(15-50)68-44)7-12-49(62)21(2)32-29(71-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)67-46-41(61)37(57)42(70-45-39(59)34(54)28(52)18-65-45)31(69-46)19-66-43-38(58)33(53)27(51)17-64-43/h20-46,50-62H,5-19H2,1-4H3/t20?,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-,47?,48?,49?/m1/s1 |
| Smiles | CC1C2C(CC3C2(CCC4C3CC[C@H]5C4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)C)C)OC1(CCC(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Filicinus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients