(2R,3R,4S,5S,6S)-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]oxyoxane-2,3,4-triol
PubChem CID: 6326058
Connections displayed (default: 10).
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| Topological Polar Surface Area | 100.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2R,3R,4S,5S,6S)-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]oxyoxane-2,3,4-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C33H53NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYHNQVWYSKZMIW-KSDMZOFFSA-N |
| Fcsp3 | 0.9393939393939394 |
| Logs | -4.434 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.963 |
| Compound Name | (2R,3R,4S,5S,6S)-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]oxyoxane-2,3,4-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 559.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 559.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 559.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8813856000000015 |
| Inchi | InChI=1S/C33H53NO6/c1-17-8-13-33(34-16-17)18(2)26-25(40-33)15-24-22-7-6-20-14-21(39-29-19(3)38-30(37)28(36)27(29)35)9-11-31(20,4)23(22)10-12-32(24,26)5/h6,17-19,21-30,34-37H,7-16H2,1-5H3/t17-,18+,19+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-/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)C)C)C)NC1 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:cmaup_ingredients