(3R,4R,5S)-14'-[(2S,3R,4S,5R)-5-hydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7',9',13'-tetramethylspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene]-3,4,16'-triol
PubChem CID: 11968341
Connections displayed (default: 10).
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| Topological Polar Surface Area | 267.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (3R,4R,5S)-14'-[(2S,3R,4S,5R)-5-hydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7',9',13'-tetramethylspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene]-3,4,16'-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C44H70O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUNLNVBZEDMLNN-MQMSLHQRSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.826 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.804 |
| Compound Name | (3R,4R,5S)-14'-[(2S,3R,4S,5R)-5-hydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7',9',13'-tetramethylspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene]-3,4,16'-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 870.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 870.461 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 871.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.453767400000005 |
| Inchi | InChI=1S/C44H70O17/c1-17-14-57-44(38(54)30(17)48)13-20-10-25-23-7-6-21-11-22(45)12-28(43(21,5)24(23)8-9-42(25,4)29(20)18(44)2)59-41-37(61-40-35(53)33(51)31(49)19(3)58-40)36(27(47)16-56-41)60-39-34(52)32(50)26(46)15-55-39/h6,17-20,22-41,45-54H,7-16H2,1-5H3/t17-,18?,19-,20?,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]1COC2(CC3CC4C5CC=C6CC(CC(C6(C5CCC4(C3C2C)C)C)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)O)O)[C@@H]([C@@H]1O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maytenus Krukovii (Plant) Rel Props:Source_db:cmaup_ingredients