(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,6R,7S,8S,9S,12S,13R,16S)-6,8-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]icos-18-en-16-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 162653414
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| Compound Synonyms | CHEMBL4752696 |
|---|---|
| Topological Polar Surface Area | 387.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,6R,7S,8S,9S,12S,13R,16S)-6,8-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]icos-18-en-16-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C51H84O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOMPRRFBBCCHKC-GJQUWGJHSA-N |
| Fcsp3 | 0.9607843137254902 |
| Logs | -2.666 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.153 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,6R,7S,8S,9S,12S,13R,16S)-6,8-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]icos-18-en-16-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1080.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1080.54 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1081.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6697958000000055 |
| Inchi | InChI=1S/C51H84O24/c1-20(19-67-44-38(61)36(59)33(56)28(16-52)70-44)8-13-50(65)22(3)51(66)31(75-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,51)5)69-47-43(74-45-39(62)35(58)32(55)21(2)68-45)41(64)42(30(18-54)72-47)73-46-40(63)37(60)34(57)29(17-53)71-46/h6,20-22,24-47,52-66H,7-19H2,1-5H3/t20-,21+,22-,24+,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-,51-/m1/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC7[C@@]6([C@@H]([C@](O7)(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)O)C)C)CO)O[C@H]9[C@@H]([C@@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trillium Tschonoskii (Plant) Rel Props:Source_db:cmaup_ingredients