(4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-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-carboxylic acid
PubChem CID: 23304613
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | IAGSHEHQJJTLLR-CQNSBLDHSA-N |
| Fcsp3 | 0.9347826086956522 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 62.0 |
| Compound Name | (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-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-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 882.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 882.498 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 883.1 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-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-carboxylic acid |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.122708400000004 |
| Inchi | InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24?,25-,26+,27?,28?,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,42+,43-,44?,45-,46+/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([C@@]3(C)CO)CC[C@@]5(C4CC=C6C5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O)O)O)O |
| Xlogp | 2.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C46H74O16 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients