(3S,4'R,5R,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-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
PubChem CID: 11815556
Connections displayed (default: 10).
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| Topological Polar Surface Area | 363.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (3S,4'R,5R,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-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C48H76O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMURDWKGFBCUGP-OUCMIDFESA-N |
| Fcsp3 | 0.9375 |
| Logs | -2.881 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.313 |
| Compound Name | (3S,4'R,5R,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-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1020.48 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1020.48 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1021.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8874006000000056 |
| Inchi | InChI=1S/C48H76O23/c1-21-13-29(54)71-48(21)12-11-44(3)23-5-6-27-43(2,22(23)7-10-45(44,48)4)9-8-28(46(27,17-50)18-51)68-39-35(60)33(58)32(57)26(67-39)16-64-40-36(30(55)24(53)15-63-40)69-41-37(34(59)31(56)25(14-49)66-41)70-42-38(61)47(62,19-52)20-65-42/h21,24-28,30-42,49-53,55-62H,5-20H2,1-4H3/t21-,24+,25-,26-,27-,28+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43-,44+,45+,47-,48+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)O[C@@]12CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)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 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Muscari Paradoxum (Plant) Rel Props:Source_db:cmaup_ingredients