Porsapogenin 5
PubChem CID: 44566620
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| Compound Synonyms | porsapogenin 5, CHEMBL525986 |
|---|---|
| Topological Polar Surface Area | 343.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | (1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,3R,4S,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-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C53H84O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYJFZMKQOTZRIY-UXVYOMMZSA-N |
| Fcsp3 | 0.9433962264150944 |
| Logs | -2.009 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.977 |
| Compound Name | Porsapogenin 5 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1072.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1072.55 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1073.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.462344600000005 |
| Inchi | InChI=1S/C53H84O22/c1-21-32(57)37(62)41(74-43-39(64)33(58)24(55)19-67-43)45(69-21)68-20-26-35(60)38(63)42(75-44-40(65)36(61)34(59)25(18-54)70-44)46(71-26)72-30-12-13-50(6)27(49(30,4)5)11-14-51(7)28(50)10-9-22-23-15-48(2,3)31-17-53(23,47(66)73-31)29(56)16-52(22,51)8/h9,21,23-46,54-65H,10-20H2,1-8H3/t21-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,50+,51-,52-,53-/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)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients