(3S,5S,8R,9S,10R,13S,14R,17S)-3-[(2S,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(1S)-5-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-4-enyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID: 163025877
Connections displayed (default: 10).
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| Topological Polar Surface Area | 275.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (3S,5S,8R,9S,10R,13S,14R,17S)-3-[(2S,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(1S)-5-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-4-enyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C46H76O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IROUVKVGJYDVOC-FETBPVLOSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -3.72 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.5 |
| Compound Name | (3S,5S,8R,9S,10R,13S,14R,17S)-3-[(2S,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(1S)-5-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-4-enyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 900.508 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 900.508 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 901.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.005201400000004 |
| Inchi | InChI=1S/C46H76O17/c1-22(2)8-7-9-26(59-40-37(56)35(54)33(52)27(18-47)60-40)23-12-15-44(5)24(23)10-11-30-45(44,6)16-13-29-43(3,4)31(14-17-46(29,30)21-49)62-42-39(32(51)25(50)20-58-42)63-41-38(57)36(55)34(53)28(19-48)61-41/h8,21,23-42,47-48,50-57H,7,9-20H2,1-6H3/t23-,24-,25+,26-,27-,28+,29-,30-,31-,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,44+,45+,46-/m0/s1 |
| Smiles | CC(=CCC[C@@H]([C@H]1CC[C@@]2([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@]3(CC[C@@H](C4(C)C)O[C@H]5[C@H]([C@H]([C@@H](CO5)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)CO)O)O)O)C=O)C)C)O[C@@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)CO)O)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients