(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[(1R,2S,3'S,4S,5'S,6S,7S,8R,9S,10R,12S,13R,16S)-3',10-dihydroxy-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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 163013150
Connections displayed (default: 10).
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| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[(1R,2S,3'S,4S,5'S,6S,7S,8R,9S,10R,12S,13R,16S)-3',10-dihydroxy-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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C39H62O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLANCWZQIQVJID-FEDSMYBDSA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -3.405 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.899 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[(1R,2S,3'S,4S,5'S,6S,7S,8R,9S,10R,12S,13R,16S)-3',10-dihydroxy-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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 754.414 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 754.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.259748200000003 |
| Inchi | InChI=1S/C39H62O14/c1-16-10-27(42)39(48-15-16)17(2)28-24(53-39)12-23-21-7-6-19-11-20(8-9-37(19,4)22(21)13-26(41)38(23,28)5)50-36-33(47)31(45)34(25(14-40)51-36)52-35-32(46)30(44)29(43)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3/t16-,17-,18-,20-,21+,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[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[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)O)C)C)OC1)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Myroxylon Peruiferum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhodiola Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vicia Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients