5,8,9,10,14-Pentaacetoxy-3-benzoyloxy-15-hydroxypepluane
PubChem CID: 10794828
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| Compound Synonyms | 210108-91-1, 5,8,9,10,14-Pentaacetoxy-3-benzoyloxy-15-hydroxypepluane, [(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,6,8,8a,10-pentaacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate, Cyclopenta[b]fluorene-1,3a,4,6,8,8a,10(1H,4H)-heptol, dodecahydro-2,4a,6,9a-tetramethyl-, 4,6,8,8a,10-pentaacetate 1-benzoate, (1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-, CHEMBL3941264, IKVFCMXVZDVCLH-IEBUTITNSA-, AKOS032961597, FS-9553, (1S,2S,3AR,4R,4AS,4BS,6R,8S,8AS,9AR,10R,10AR)-4,6,8,8A,10-PENTAKIS(ACETYLOXY)-3A-HYDROXY-2,4A,6,9A-TETRAMETHYL-DECAHYDRO-1H-CYCLOPENTA[B]FLUOREN-1-YL BENZOATE, InChI=1/C37H48O13/c1-19-15-36(44)28(29(19)48-31(43)25-13-11-10-12-14-25)30(46-21(3)39)34(8)18-37(50-24(6)42)26(35(34,9)32(36)47-22(4)40)16-33(7,49-23(5)41)17-27(37)45-20(2)38/h10-14,19,26-30,32,44H,15-18H2,1-9H3/t19-,26-,27-,28+,29-,30+,32+,33+,34-,35+,36 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,6,8,8a,10-pentaacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C37H48O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKVFCMXVZDVCLH-IEBUTITNSA-N |
| Fcsp3 | 0.6756756756756757 |
| Logs | -4.079 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.794 |
| Compound Name | 5,8,9,10,14-Pentaacetoxy-3-benzoyloxy-15-hydroxypepluane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 700.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.910423600000002 |
| Inchi | InChI=1S/C37H48O13/c1-19-15-36(44)28(29(19)48-31(43)25-13-11-10-12-14-25)30(46-21(3)39)34(8)18-37(50-24(6)42)26(35(34,9)32(36)47-22(4)40)16-33(7,49-23(5)41)17-27(37)45-20(2)38/h10-14,19,26-30,32,44H,15-18H2,1-9H3/t19-,26-,27-,28+,29-,30+,32+,33+,34-,35+,36+,37-/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@]5([C@H]([C@@]4([C@H]2OC(=O)C)C)C[C@@](C[C@@H]5OC(=O)C)(C)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients