Porsapogenin 7
PubChem CID: 44566621
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| Compound Synonyms | porsapogenin 7, N-((2R,3R,4R,5S,6R)-6-(((2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxymethyl)-4,5-dihydroxy-2-(((1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo(19.2.1.01,18.04,17.05,14.08,13)tetracos-16-en-10-yl)oxy)oxan-3-yl)acetamide, N-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[[(1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]oxan-3-yl]acetamide, CHEMBL501565 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | N-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[[(1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]oxan-3-yl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C49H77NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCXRMFCNJMQRKG-FYPPXOAGSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -3.25 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.971 |
| Compound Name | Porsapogenin 7 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 951.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 951.519 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 952.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.053198999999996 |
| Inchi | InChI=1S/C49H77NO17/c1-21-33(54)37(58)39(67-41-38(59)34(55)25(52)19-61-41)42(63-21)62-20-26-35(56)36(57)32(50-22(2)51)40(64-26)65-30-13-14-46(7)27(45(30,5)6)12-15-47(8)28(46)11-10-23-24-16-44(3,4)31-18-49(24,43(60)66-31)29(53)17-48(23,47)9/h10,21,24-42,52-59H,11-20H2,1-9H3,(H,50,51)/t21-,24+,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,42-,46+,47-,48-,49-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@]78[C@H]6CC([C@H](C7)OC8=O)(C)C)O)C)C)C)NC(=O)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients