(1R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2R,3S,4S,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-7-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
PubChem CID: 101248954
Connections displayed (default: 10).
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| Topological Polar Surface Area | 261.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (1R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2R,3S,4S,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-7-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C47H74O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVBFKNNWTVMZHT-KUZJUZMNSA-N |
| Fcsp3 | 0.9574468085106383 |
| Logs | -3.885 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.976 |
| Compound Name | (1R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2R,3S,4S,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-7-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 910.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 910.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 911.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1497703999999995 |
| Inchi | InChI=1S/C47H74O17/c1-22-29(51)32(54)35(57)39(60-22)64-36-33(55)30(52)24(18-48)61-40(36)62-25-19-58-38(34(56)31(25)53)63-28-9-10-43(5)26-8-11-47-27-17-42(4,20-49)12-14-46(27,21-59-47)15-13-45(47,7)44(26,6)16-23(50)37(43)41(28,2)3/h20,22,24-40,48,51-57H,8-19,21H2,1-7H3/t22-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,42-,43+,44+,45-,46+,47-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]([C@@H]3O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]78[C@@H]9C[C@@](CC[C@@]9(CC[C@]7([C@@]6(CC(=O)[C@H]5C4(C)C)C)C)CO8)(C)C=O)C)CO)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Crenata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ardisia Mamillata (Plant) Rel Props:Source_db:cmaup_ingredients