(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-4-[(1S,2R,4S,6R,7S,8R,9S,12S,13R,14R,16S)-14-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-2,3,5-triol
PubChem CID: 162896413
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-6-(hydroxymethyl)-4-[(1S,2R,4S,6R,7S,8R,9S,12S,13R,14R,16S)-14-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-2,3,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C33H50O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRRWFSPIJZXDDO-JCLSNXNESA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -4.072 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.698 |
| Compound Name | (2S,3R,4R,5R,6R)-6-(hydroxymethyl)-4-[(1S,2R,4S,6R,7S,8R,9S,12S,13R,14R,16S)-14-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-2,3,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.867074800000002 |
| Inchi | InChI=1S/C33H50O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(40-29-27(36)24(14-34)41-30(38)28(29)37)12-25(35)32(18,4)21(20)8-9-31(22,26)3/h5,17,19-30,34-38H,1,6-15H2,2-4H3/t17-,19-,20+,21-,22+,23-,24+,25+,26-,27+,28+,29+,30-,31-,32-,33+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@H](C5)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@@H]6O)O)CO)O)O)C)C)O[C@]17CCC(=C)CO7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients