(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6S,7S,8R,9S,10R,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 102492765
Connections displayed (default: 10).
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| Topological Polar Surface Area | 200.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6S,7S,8R,9S,10R,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C39H63NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHAIQWBBBGOZOI-GMOCHUONSA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -3.743 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.363 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6S,7S,8R,9S,10R,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 737.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 737.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 737.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.589153600000004 |
| Inchi | InChI=1S/C39H63NO12/c1-17-8-11-39(40-15-17)18(2)28-25(52-39)13-24-22-7-6-20-12-21(9-10-37(20,4)23(22)14-27(42)38(24,28)5)49-36-33(47)31(45)34(26(16-41)50-36)51-35-32(46)30(44)29(43)19(3)48-35/h6,17-19,21-36,40-47H,7-16H2,1-5H3/t17-,18+,19+,21+,22-,23+,24+,25+,26-,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-,37+,38-,39+/m1/s1 |
| Smiles | C[C@@H]1CC[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)NC1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients