(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R,5R)-4-methyl-5-propoxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 57409122
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| Compound Synonyms | CHEMBL2036078 |
|---|---|
| Topological Polar Surface Area | 265.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R,5R)-4-methyl-5-propoxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C48H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUCZREQAASDFOM-YZQURHEVSA-N |
| Fcsp3 | 0.9583333333333334 |
| Rotatable Bond Count | 11.0 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R,5R)-4-methyl-5-propoxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 942.519 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 942.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 943.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.761530800000006 |
| Inchi | InChI=1S/C48H78O18/c1-8-15-58-42-20(2)16-31(63-42)48(57)21(3)32-29(66-48)18-28-26-10-9-24-17-25(11-13-46(24,6)27(26)12-14-47(28,32)7)61-45-41(65-44-38(55)36(53)34(51)23(5)60-44)39(56)40(30(19-49)62-45)64-43-37(54)35(52)33(50)22(4)59-43/h9,20-23,25-45,49-57H,8,10-19H2,1-7H3/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+/m1/s1 |
| Smiles | CCCO[C@H]1[C@@H](C[C@H](O1)[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]([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@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients