1-[(2'R,3S,4'S,5R,10S,13S,14S,17S)-3-[(2S,3S,4R,5S,6R)-6-[[(2S,3S,4S,5S)-3-[(2S,3S,4S,5R,6S)-3-[(2R,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'-yl]propan-1-one
PubChem CID: 163002241
Connections displayed (default: 10).
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| Topological Polar Surface Area | 363.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | 1-[(2'R,3S,4'S,5R,10S,13S,14S,17S)-3-[(2S,3S,4R,5S,6R)-6-[[(2S,3S,4S,5S)-3-[(2S,3S,4S,5R,6S)-3-[(2R,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'-yl]propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C51H82O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LACGFVMQJFXGRV-RZYGPZGWSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -2.992 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.235 |
| Compound Name | 1-[(2'R,3S,4'S,5R,10S,13S,14S,17S)-3-[(2S,3S,4R,5S,6R)-6-[[(2S,3S,4S,5S)-3-[(2S,3S,4S,5R,6S)-3-[(2R,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'-yl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1062.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1062.52 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1063.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4195028000000054 |
| Inchi | InChI=1S/C51H82O23/c1-6-26(56)28-15-23(2)51(74-28)14-13-47(4)25-7-8-31-46(3,24(25)9-12-48(47,51)5)11-10-32(49(31,19-53)20-54)71-42-38(63)36(61)35(60)30(70-42)18-67-43-39(33(58)27(57)17-66-43)72-44-40(37(62)34(59)29(16-52)69-44)73-45-41(64)50(65,21-55)22-68-45/h23,27-45,52-55,57-65H,6-22H2,1-5H3/t23-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43-,44-,45+,46+,47-,48-,50+,51-/m0/s1 |
| Smiles | CCC(=O)[C@H]1C[C@@H]([C@@]2(O1)CC[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)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients