(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,4'S,5'S,6S,7S,8R,9R,12S,13R,16S)-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 163047568
Connections displayed (default: 10).
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| Topological Polar Surface Area | 256.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,4'S,5'S,6S,7S,8R,9R,12S,13R,16S)-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C45H72O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYCJCVBJGPSOAX-JRKGWYQISA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -4.061 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.946 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,4'S,5'S,6S,7S,8R,9R,12S,13R,16S)-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 884.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 884.477 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 885.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.438634800000006 |
| Inchi | InChI=1S/C45H72O17/c1-18-17-55-45(15-27(18)47)19(2)30-28(62-45)14-26-24-8-7-22-13-23(9-11-43(22,5)25(24)10-12-44(26,30)6)58-42-39(61-41-37(54)35(52)32(49)21(4)57-41)38(33(50)29(16-46)59-42)60-40-36(53)34(51)31(48)20(3)56-40/h7,18-21,23-42,46-54H,8-17H2,1-6H3/t18-,19-,20-,21-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42-,43-,44+,45-/m0/s1 |
| Smiles | C[C@H]1CO[C@]2(C[C@@H]1O)[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients