(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 102165748
Connections displayed (default: 10).
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| Topological Polar Surface Area | 258.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C48H82O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODMVWKYXDPIZMW-FXXGZNPYSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.434 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.503 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 914.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.56 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 915.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.942641600000005 |
| Inchi | InChI=1S/C48H82O16/c1-22(2)12-11-16-48(10,25-13-18-47(9)31(25)26(50)20-29-45(7)17-15-30(51)44(5,6)28(45)14-19-46(29,47)8)64-43-40(63-42-38(58)36(56)33(53)24(4)60-42)39(34(54)27(21-49)61-43)62-41-37(57)35(55)32(52)23(3)59-41/h12,23-43,49-58H,11,13-21H2,1-10H3/t23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@@](C)(CCC=C(C)C)[C@H]4CC[C@@]5([C@@H]4[C@@H](C[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O)C)C)O)C)CO)O)O)O)O |
| 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