(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(1S,2S,3R)-1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3-[(2S,3R,4S,5S)-5-hydroxy-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-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
PubChem CID: 46850028
Connections displayed (default: 10).
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| Topological Polar Surface Area | 295.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(1S,2S,3R)-1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3-[(2S,3R,4S,5S)-5-hydroxy-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-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C47H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHFXKWVRGIKIBN-CXKRXDECSA-N |
| Fcsp3 | 0.9787234042553192 |
| Logs | -4.145 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.194 |
| Compound Name | (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(1S,2S,3R)-1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3-[(2S,3R,4S,5S)-5-hydroxy-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-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 930.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 930.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 931.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.415862600000006 |
| Inchi | InChI=1S/C47H78O18/c1-20-30(51)32(53)34(55)39(61-20)65-37-36(64-40-35(56)33(54)31(52)25(18-48)62-40)24(50)19-60-41(37)63-28-12-13-44(6)26(42(28,2)3)11-15-45(7)27(44)17-23(49)29-21(9-14-46(29,45)8)47(59)16-10-22(38(47)57)43(4,5)58/h20-22,24-41,48,50-59H,9-19H2,1-8H3/t20-,21-,22+,24-,25+,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,44-,45+,46+,47-/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](C3(C)C)CC[C@@]5([C@@H]4CC(=O)[C@H]6[C@]5(CC[C@@H]6[C@]7(CC[C@H]([C@@H]7O)C(C)(C)O)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| 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