[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bR)-10-[(2S,3R,4S,5S)-3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 163060298
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| Topological Polar Surface Area | 413.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | [(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bR)-10-[(2S,3R,4S,5S)-3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C58H94O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEMPQRCIDIKAOC-QWCPAUCSSA-N |
| Fcsp3 | 0.9482758620689656 |
| Logs | -3.114 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.226 |
| Compound Name | [(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bR)-10-[(2S,3R,4S,5S)-3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1206.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1206.6 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1207.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.595256800000007 |
| Inchi | InChI=1S/C58H94O26/c1-24-34(64)44(81-47-41(71)35(65)27(62)21-75-47)43(73)49(77-24)82-45-36(66)28(63)22-76-50(45)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-51-46(40(70)38(68)30(20-60)79-51)83-48-42(72)39(69)37(67)29(19-59)78-48/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,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+,54+,55+,56-,57-,58-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@]7([C@@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@@H](O9)CO)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients