(1S,2S,4S,9S,12S,13R,16S,18R,19R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,18,19-trihydroxy-7,9,13-trimethyl-5-[(2R)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]pentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-6-one
PubChem CID: 162662231
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| Compound Synonyms | CHEMBL4778654 |
|---|---|
| Topological Polar Surface Area | 453.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | (1S,2S,4S,9S,12S,13R,16S,18R,19R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,18,19-trihydroxy-7,9,13-trimethyl-5-[(2R)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]pentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -5.4 |
| Molecular Formula | C57H92O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKXBHIHBFJBZIA-QIIHTXHSSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -2.748 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.083 |
| Compound Name | (1S,2S,4S,9S,12S,13R,16S,18R,19R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,18,19-trihydroxy-7,9,13-trimethyl-5-[(2R)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]pentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1224.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1224.58 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1225.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.045077000000008 |
| Inchi | InChI=1S/C57H92O28/c1-19(18-76-49-40(69)38(67)35(64)29(16-58)81-49)12-27-32(61)20(2)48-54(6)10-9-26-25(28(54)15-56(27,48)74)13-31(60)57(75)14-24(8-11-55(26,57)7)80-53-47(85-51-42(71)37(66)34(63)22(4)78-51)44(73)46(30(17-59)82-53)84-52-43(72)39(68)45(23(5)79-52)83-50-41(70)36(65)33(62)21(3)77-50/h19,21-31,33-47,49-53,58-60,62-75H,8-18H2,1-7H3/t19-,21+,22+,23+,24+,25-,26+,27?,28+,29-,30-,31-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,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)C[C@]9(C8=C(C(=O)C9C[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)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