(3S,3'R,4S,5R,5'R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
PubChem CID: 11182331
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| Compound Synonyms | CHEMBL525396 |
|---|---|
| Topological Polar Surface Area | 360.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (3S,3'R,4S,5R,5'R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Is Pains | False |
| Molecular Formula | C51H80O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMCAALWJSWZRIK-NAQVGAQSSA-N |
| Fcsp3 | 0.9215686274509804 |
| Rotatable Bond Count | 14.0 |
| Compound Name | (3S,3'R,4S,5R,5'R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1060.51 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1060.51 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1061.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4415036000000048 |
| Inchi | InChI=1S/C51H80O23/c1-7-25(55)27-14-22(2)51(74-27)15-31(57)49(6)24-8-9-30-46(3,23(24)10-13-48(49,51)5)12-11-32(47(30,4)19-53)71-42-38(63)36(61)35(60)29(70-42)18-67-43-39(33(58)26(56)17-66-43)72-44-40(37(62)34(59)28(16-52)69-44)73-45-41(64)50(65,20-54)21-68-45/h22,26-30,32-45,52-54,56,58-65H,7-21H2,1-6H3/t22-,26+,27-,28-,29-,30-,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51+/m1/s1 |
| Smiles | CCC(=O)[C@H]1C[C@H]([C@@]2(O1)CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Muscari Paradoxum (Plant) Rel Props:Source_db:cmaup_ingredients