methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-3-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[(2R)-1-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 21668787
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| Compound Synonyms | SCHEMBL20572320 |
|---|---|
| Topological Polar Surface Area | 484.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 94.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-3-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[(2R)-1-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C61H86O33 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMDFMCLBZOVSDV-RFBGRJRMSA-N |
| Fcsp3 | 0.7049180327868853 |
| Logs | -2.643 |
| Rotatable Bond Count | 30.0 |
| Logd | 1.004 |
| Compound Name | methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-3-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[(2R)-1-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1346.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1346.51 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1347.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.178521200000004 |
| Inchi | InChI=1S/C61H86O33/c1-9-26-30(34(53(77)80-6)21-85-56(26)92-59-50(74)47(71)44(68)38(16-62)89-59)13-41(65)83-19-24(4)29-12-37(88-43(67)15-32-28(11-3)58(87-23-36(32)55(79)82-8)94-61-52(76)49(73)46(70)40(18-64)91-61)25(5)33(29)20-84-42(66)14-31-27(10-2)57(86-22-35(31)54(78)81-7)93-60-51(75)48(72)45(69)39(17-63)90-60/h9-11,21-25,29-33,37-40,44-52,56-64,68-76H,12-20H2,1-8H3/b26-9+,27-10+,28-11+/t24-,25+,29-,30-,31-,32-,33+,37-,38+,39+,40+,44+,45+,46+,47-,48-,49-,50+,51+,52+,56-,57-,58-,59-,60-,61-/m0/s1 |
| Smiles | C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@H](C[C@H]3[C@@H](C)COC(=O)C[C@@H]\4C(=CO[C@H](/C4=C/C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)OC)OC(=O)C[C@@H]\6C(=CO[C@H](/C6=C/C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)OC)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Succirubra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients