[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,7S,8R,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,8-dihydroxy-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: 163016216
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| Topological Polar Surface Area | 442.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,7S,8R,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,8-dihydroxy-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 | -3.1 |
| Molecular Formula | C59H95NO27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKOPRPQXSOFTGY-PBULNIIPSA-N |
| Fcsp3 | 0.9322033898305084 |
| Logs | -2.348 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.794 |
| Compound Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,7S,8R,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,8-dihydroxy-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 | 1249.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1249.61 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1250.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.882511800000004 |
| Inchi | InChI=1S/C59H95NO27/c1-24(63)60-33-42(85-49-40(72)35(67)28(65)20-79-49)37(69)30(21-80-48-39(71)34(66)27(64)19-78-48)83-47(33)84-32-11-12-55(6)31-10-9-25-26-17-53(2,3)13-15-58(26,16-14-56(25,7)57(31,8)45(74)41(73)44(55)54(32,4)5)52(76)87-50-43(38(70)36(68)29(18-61)82-50)86-51-46(75)59(77,22-62)23-81-51/h9,26-51,61-62,64-75,77H,10-23H2,1-8H3,(H,60,63)/t26-,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-,55+,56+,57-,58-,59+/m0/s1 |
| Smiles | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@@]3([C@H]4CC=C5[C@@H]6CC(CC[C@@]6(CC[C@]5([C@@]4([C@@H]([C@@H]([C@H]3C2(C)C)O)O)C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)(C)C)C)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassia Garrettiana (Plant) Rel Props:Source_db:cmaup_ingredients