(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S,3S,5S)-2,3-dihydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID: 162889662
Connections displayed (default: 10).
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| Topological Polar Surface Area | 284.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S,3S,5S)-2,3-dihydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C46H74O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJZANVITQIWUMZ-GSLNRWTCSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -3.799 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.743 |
| Compound Name | (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S,3S,5S)-2,3-dihydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-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 | 914.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 915.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.910196000000005 |
| Inchi | InChI=1S/C46H74O18/c1-21(17-47)15-23-16-46(57,41(56)61-23)25-9-12-43(5)24(25)7-8-29-44(43,6)13-10-28-42(3,4)30(11-14-45(28,29)20-48)62-40-37(64-39-35(55)33(53)31(51)22(2)60-39)36(27(50)19-59-40)63-38-34(54)32(52)26(49)18-58-38/h15,20,22-41,47,49-57H,7-14,16-19H2,1-6H3/b21-15+/t22-,23+,24+,25-,26+,27-,28-,29-,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41-,43+,44+,45+,46-/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]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@]7(C[C@H](O[C@@H]7O)/C=C(\C)/CO)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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