2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
PubChem CID: 24770225
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| Compound Synonyms | CHEMBL437411 |
|---|---|
| Topological Polar Surface Area | 400.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2210.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Uniprot Id | P08183 |
| Iupac Name | 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C54H86O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYUHPQSPQGONJB-BLQATLLPSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -2.851 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.577 |
| Compound Name | 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1134.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1134.55 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1135.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.886893399999999 |
| Inchi | InChI=1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-41(68)38(65)34(61)27(20-57)75-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)77-46-42(78-44-40(67)37(64)33(60)26(19-56)74-44)35(62)28(21-72-46)76-43-39(66)36(63)32(59)25(18-55)73-43/h7,24-46,55-68H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51-,52+,53+,54-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C(=O)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all