[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2S)-2-hydroxy-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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-enoate
PubChem CID: 46845141
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 453.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2S)-2-hydroxy-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C60H100O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKLXKQXMNWSGHN-OVRMKCKDSA-N |
| Fcsp3 | 0.95 |
| Logs | -2.456 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.502 |
| Compound Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2S)-2-hydroxy-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1268.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1268.64 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1269.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.494278400000006 |
| Inchi | InChI=1S/C60H100O28/c1-24(2)10-9-16-60(78,55(77)88-53-48(43(73)38(68)30(22-63)82-53)86-52-46(76)42(72)37(67)29(21-62)81-52)27-13-18-58(7)26(27)11-12-33-57(6)17-15-34(56(4,5)32(57)14-19-59(33,58)8)84-54-49(87-50-44(74)40(70)35(65)25(3)79-50)47(39(69)31(23-64)83-54)85-51-45(75)41(71)36(66)28(20-61)80-51/h10,25-54,61-76,78H,9,11-23H2,1-8H3/t25-,26+,27-,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-,51-,52-,53-,54-,57-,58+,59+,60-/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]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@@](CCC=C(C)C)(C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O |
| Nring | 9.0 |
| 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