(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(1R,3'S,4S,4'R,5'S,6S,7S,8R,12S,13R,16S)-3',4'-dihydroxy-5',7,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-16-yl]oxy-5-hydroxyoxan-4-yl]oxyoxane-3,4,5-triol
PubChem CID: 102403271
Connections displayed (default: 10).
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| Topological Polar Surface Area | 315.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(1R,3'S,4S,4'R,5'S,6S,7S,8R,12S,13R,16S)-3',4'-dihydroxy-5',7,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-16-yl]oxy-5-hydroxyoxan-4-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C47H72O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQDMEOZQLCZMOM-PMCXVWKSSA-N |
| Fcsp3 | 0.9148936170212766 |
| Logs | -3.322 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.397 |
| Compound Name | (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(1R,3'S,4S,4'R,5'S,6S,7S,8R,12S,13R,16S)-3',4'-dihydroxy-5',7,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-16-yl]oxy-5-hydroxyoxan-4-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 972.457 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 972.457 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 973.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.143346400000005 |
| Inchi | InChI=1S/C47H72O21/c1-18-13-62-47(39(56)31(18)51)19(2)30-24-7-8-26-23(25(24)12-29(30)68-47)6-5-21-11-22(9-10-45(21,26)4)64-43-38(36(28(50)15-60-43)65-41-34(54)33(53)27(49)14-59-41)67-42-35(55)37(32(52)20(3)63-42)66-44-40(57)46(58,16-48)17-61-44/h5,18-20,22-23,26-44,48-58H,6-17H2,1-4H3/t18-,19-,20-,22-,23-,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41-,42-,43-,44-,45-,46+,47-/m0/s1 |
| Smiles | C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)CC4=C3CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)C)C)[C@H]([C@@H]1O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trillium Camschatcense (Plant) Rel Props:Source_db:cmaup_ingredients