(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,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]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 102333230
Connections displayed (default: 10).
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| Topological Polar Surface Area | 297.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,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]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C50H81NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUGWSRFIUQZYLJ-PGNNZIDXSA-N |
| Fcsp3 | 0.96 |
| Logs | -3.336 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.305 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,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]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 999.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 999.54 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1000.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.151053200000004 |
| Inchi | InChI=1S/C50H81NO19/c1-20-9-14-50(51-17-20)21(2)32-30(70-50)16-28-26-8-7-24-15-25(10-12-48(24,5)27(26)11-13-49(28,32)6)65-47-43(69-46-40(61)37(58)34(55)23(4)64-46)42(68-44-38(59)35(56)29(53)19-62-44)41(31(18-52)66-47)67-45-39(60)36(57)33(54)22(3)63-45/h7,20-23,25-47,51-61H,8-19H2,1-6H3/t20?,21-,22-,23-,25-,26+,27-,28-,29+,30-,31+,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,47+,48-,49-,50+/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(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@]11CCC(CN1)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Arundo (Plant) Rel Props:Source_db:cmaup_ingredients