[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate
PubChem CID: 118724165
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| Compound Synonyms | CHEMBL3360245 |
|---|---|
| Topological Polar Surface Area | 336.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C56H82O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKCFUIHQVNZJMI-ZDMWUKOVSA-N |
| Fcsp3 | 0.8392857142857143 |
| Logs | -3.463 |
| Rotatable Bond Count | 18.0 |
| Logd | 2.063 |
| Compound Name | [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1138.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1138.52 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1139.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.644837600000004 |
| Inchi | InChI=1S/C56H82O24/c1-24(59)31-16-19-56-54(31,6)48(72-27(4)60)46(76-49(67)28-12-10-9-11-13-28)47-53(5)17-15-30(20-29(53)14-18-55(47,56)80-56)73-35-21-32(68-7)42(25(2)70-35)77-52-41(66)45(69-8)43(26(3)71-52)78-51-40(65)38(63)44(34(23-58)75-51)79-50-39(64)37(62)36(61)33(22-57)74-50/h9-13,25-26,29-48,50-52,57-58,61-66H,14-23H2,1-8H3/t25-,26-,29+,30+,31-,32-,33-,34-,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-,45+,46+,47-,48-,50+,51+,52+,53+,54+,55+,56-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@]45[C@@H]3[C@@H]([C@H]([C@]6([C@]4(O5)CC[C@@H]6C(=O)C)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)OC)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)OC)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all