(4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-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-carboxylic acid
PubChem CID: 162916864
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| Topological Polar Surface Area | 334.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-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-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C52H84O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BECKQSNYULYJHB-FFXCIHCTSA-N |
| Fcsp3 | 0.9423076923076924 |
| Logs | -1.75 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.262 |
| Compound Name | (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-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-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1044.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1044.55 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1045.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.921982600000005 |
| Inchi | InChI=1S/C52H84O21/c1-23-32(56)40(72-42-37(61)35(59)28(21-67-42)70-43-38(62)36(60)34(58)27(19-53)69-43)39(63)44(68-23)73-41-33(57)26(55)20-66-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51)6/h8,23,25-45,53-63H,9-22H2,1-7H3,(H,64,65)/t23-,25+,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36+,37-,38-,39-,40+,41-,42+,43+,44+,45+,48-,49-,50+,51+,52+/m0/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)C)C)O)O)O)O[C@@H]8[C@H]([C@@H]([C@H](CO8)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)O)O |
| Nring | 8.0 |
| 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