[(3S,5S,8S,9R,10S,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
PubChem CID: 101841595
Connections displayed (default: 10).
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| Topological Polar Surface Area | 246.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(3S,5S,8S,9R,10S,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C55H84O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQVWGGMOZAMLJJ-GLQOCQNZSA-N |
| Fcsp3 | 0.8545454545454545 |
| Logs | -4.401 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.431 |
| Compound Name | [(3S,5S,8S,9R,10S,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1048.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1048.56 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1049.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.588899599999999 |
| Inchi | InChI=1S/C55H84O19/c1-28-46(58)37(63-8)24-43(66-28)73-48-31(4)69-45(26-39(48)65-10)74-49-30(3)68-44(25-38(49)64-9)72-47-29(2)67-42(23-36(47)57)70-35-17-18-51(6)34(22-35)16-19-54(61)40(51)27-41(71-50(59)33-14-12-11-13-15-33)52(7)53(60,32(5)56)20-21-55(52,54)62/h11-15,28-31,34-49,57-58,60-62H,16-27H2,1-10H3/t28-,29-,30-,31-,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,51+,52-,53-,54+,55-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@]6([C@H](C5)CC[C@@]7([C@@H]6C[C@H]([C@]8([C@@]7(CC[C@]8(C(=O)C)O)O)C)OC(=O)C9=CC=CC=C9)O)C)C)C)C)OC)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients