(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 23304648
Connections displayed (default: 10).
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C39H63NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDLBJRZDKPHKPP-BSMFUHLPSA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -3.874 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.252 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 721.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 721.44 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 721.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.686959800000003 |
| Inchi | InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-34-20(3)47-35(33(46)31(34)44)50-36-32(45)30(43)29(42)27(17-41)49-36/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20-,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(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@@H]7O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)C)NC1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Tripartitum (Plant) Rel Props:Source_db:cmaup_ingredients