(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-hydroxyoxan-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: 24866958
Connections displayed (default: 10).
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| Topological Polar Surface Area | 267.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-hydroxyoxan-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 | 3.3 |
| Molecular Formula | C50H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXZNPJAAHPKAFU-PNWSUDBXSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.174 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.782 |
| Compound Name | (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-hydroxyoxan-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 | 966.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 966.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 967.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0981672000000025 |
| Inchi | InChI=1S/C50H78O18/c1-24-34(56)38(67-43-40(65-26(3)53)37(64-25(2)52)30(55)22-62-43)36(58)41(63-24)68-39-35(57)29(54)21-61-42(39)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51,54-58H,11-23H2,1-9H3,(H,59,60)/t24-,28-,29-,30+,31+,32+,33-,34-,35-,36+,37-,38+,39+,40+,41-,42-,43-,46-,47-,48+,49+,50-/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)OC(=O)C)OC(=O)C)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