(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(1S,2S,9S,12S,13R,16S,18R,19R)-18,19-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 162667016
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| Compound Synonyms | CHEMBL4786166 |
|---|---|
| Topological Polar Surface Area | 429.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(1S,2S,9S,12S,13R,16S,18R,19R)-18,19-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C57H92O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIPMKMXKTACKDI-SFVNTGBSSA-N |
| Fcsp3 | 0.9298245614035088 |
| Logs | -2.741 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.618 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(1S,2S,9S,12S,13R,16S,18R,19R)-18,19-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1208.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1208.58 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1209.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.423330819047629 |
| Inchi | InChI=1S/C57H92O27/c1-20(19-74-50-42(68)40(66)37(63)31(17-58)80-50)8-9-29-21(2)34-30(79-29)15-28-26-14-33(60)57(73)16-25(10-13-56(57,7)27(26)11-12-55(28,34)6)78-54-49(84-52-44(70)39(65)36(62)23(4)76-52)46(72)48(32(18-59)81-54)83-53-45(71)41(67)47(24(5)77-53)82-51-43(69)38(64)35(61)22(3)75-51/h20,22-28,31-33,35-54,58-73H,8-19H2,1-7H3/t20-,22+,23+,24+,25+,26-,27+,28+,31-,32-,33-,35+,36+,37-,38-,39-,40+,41+,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53+,54-,55+,56-,57+/m1/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@]8([C@H]([C@@H]7C[C@H]([C@]6(C5)O)O)CC9=C8C(=C(O9)CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)CO)C)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trillium Tschonoskii (Plant) Rel Props:Source_db:cmaup_ingredients