(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4S,5'R,6R,7S,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-3,4,5-triol
PubChem CID: 102515426
Connections displayed (default: 10).
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4S,5'R,6R,7S,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-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C33H53NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMLLJGHZPHTUKK-KJNRMUPVSA-N |
| Fcsp3 | 0.9393939393939394 |
| Logs | -3.722 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.342 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4S,5'R,6R,7S,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-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 575.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 575.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 575.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.599579400000001 |
| Inchi | InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23?,24+,25-,26?,27-,28+,29-,30+,31+,32+,33-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H](C3[C@@H](O2)CC4[C@@]3(CC[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)O)O)C)C)C)NC1 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients