(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 23304616
Connections displayed (default: 10).
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| Topological Polar Surface Area | 445.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 36.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C57H96O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUHZCFHVHYUSEP-KYGYAPALSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.569 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.018 |
| Compound Name | (2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1228.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1228.61 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1229.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.68017540000001 |
| Inchi | InChI=1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3/t21?,22-,23+,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+,52-,53-,54+,55-,56-,57+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)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)CO)O)O)O)C)C)O[C@@]1(CCC(C)CO[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Nemorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senecio Oryzetorum (Plant) Rel Props:Source_db:cmaup_ingredients