[(1S,2R,4S,5R,8R,10R,13S,14R,17S,18S,22R)-22-[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-10-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162905274
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 316.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(1S,2R,4S,5R,8R,10R,13S,14R,17S,18S,22R)-22-[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-10-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C54H84O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRAWNZPAPKCDDR-ZCFKNLEMSA-N |
| Fcsp3 | 0.9074074074074074 |
| Logs | -5.092 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.637 |
| Compound Name | [(1S,2R,4S,5R,8R,10R,13S,14R,17S,18S,22R)-22-[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-10-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1068.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1068.55 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1069.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.091819000000006 |
| Inchi | InChI=1S/C54H84O21/c1-11-24(2)43(65)71-34-20-52(10)51(9)16-12-29-49(6,7)32(72-46-42(35(58)26(57)22-68-46)74-45-41(64)38(61)36(59)27(21-55)69-45)14-15-50(29,8)30(51)13-17-53(52)31-18-48(4,5)19-33(54(31,34)47(66)75-53)73-44-40(63)39(62)37(60)28(70-44)23-67-25(3)56/h11,26-42,44-46,55,57-64H,12-23H2,1-10H3/b24-11-/t26-,27+,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38-,39+,40-,41+,42-,44+,45-,46+,50+,51+,52-,53-,54-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@]2([C@@]3(CC[C@@H]4[C@]([C@H]3CC[C@]25[C@@H]6[C@@]1([C@@H](CC(C6)(C)C)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)COC(=O)C)O)O)O)C(=O)O5)(CC[C@H](C4(C)C)O[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sedum Acre (Plant) Rel Props:Source_db:cmaup_ingredients