(3S,3'R,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3S,4R,5R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-3',10,13,14-tetramethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
PubChem CID: 162987023
Connections displayed (default: 10).
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| Topological Polar Surface Area | 380.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (3S,3'R,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3S,4R,5R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-3',10,13,14-tetramethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one |
| Prediction Hob | 0.0 |
| Xlogp | -4.4 |
| Molecular Formula | C52H82O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HWOJCSDJGWOIAH-RTKZOOBDSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -2.859 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.595 |
| Compound Name | (3S,3'R,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3S,4R,5R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-3',10,13,14-tetramethyl-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 | 1090.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1090.52 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1091.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9409648000000064 |
| Inchi | InChI=1S/C52H82O24/c1-7-25(56)27-14-21(2)52(76-27)15-31(58)50(6)24-8-9-30-48(4,23(24)10-13-49(50,52)5)12-11-32(51(30,19-54)20-55)73-45-41(67)38(64)36(62)29(72-45)18-69-46-42(34(60)26(57)17-68-46)75-47-43(39(65)35(61)28(16-53)71-47)74-44-40(66)37(63)33(59)22(3)70-44/h21-22,26-30,32-47,53-55,57,59-67H,7-20H2,1-6H3/t21-,22+,26-,27+,28-,29-,30-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44+,45+,46-,47+,48-,49+,50-,52+/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](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@@H]([C@H]([C@@H](O9)C)O)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