[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-4-[(2R,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 162827609
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| Topological Polar Surface Area | 492.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 96.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | [(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-4-[(2R,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C65H106O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLXRMAAGRUEASO-RUXXVSIVSA-N |
| Fcsp3 | 0.953846153846154 |
| Logs | -2.557 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.948 |
| Compound Name | [(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-4-[(2R,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1382.67 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1382.67 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1383.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.733798400000012 |
| Inchi | InChI=1S/C65H106O31/c1-25-36(73)50(93-58-51(44(81)47(91-58)28(70)20-66)94-53-41(78)37(74)30(72)24-85-53)46(83)56(86-25)89-35-12-13-62(6)33(61(35,4)5)11-14-64(8)34(62)10-9-26-27-19-60(2,3)15-17-65(27,18-16-63(26,64)7)59(84)96-55-43(80)40(77)49(32(23-69)88-55)92-57-52(45(82)48(90-57)29(71)21-67)95-54-42(79)39(76)38(75)31(22-68)87-54/h9,25,27-58,66-83H,10-24H2,1-8H3/t25-,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-,58+,62-,63+,64+,65-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H](O8)[C@@H](CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)O)O[C@@H]1[C@@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Onychium Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients