[(1S,2R,3R,3aS,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-3,4,8,8a,10-pentaacetyloxy-3a,6-dihydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate
PubChem CID: 134152717
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| Compound Synonyms | CHEMBL3978138 |
|---|---|
| Topological Polar Surface Area | 198.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,3aS,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-3,4,8,8a,10-pentaacetyloxy-3a,6-dihydroxy-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 | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C37H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNUBVFNNZOSBHJ-DGNSLGSOSA-N |
| Fcsp3 | 0.6756756756756757 |
| Logs | -4.066 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.657 |
| Compound Name | [(1S,2R,3R,3aS,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-3,4,8,8a,10-pentaacetyloxy-3a,6-dihydroxy-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 Swissadme | 0.0 |
| Exact Mass | 716.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 716.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.396776223529414 |
| Inchi | InChI=1S/C37H48O14/c1-18-28(50-31(43)24-13-11-10-12-14-24)27-30(48-21(4)40)34(8)17-36(51-23(6)42)25(15-33(7,44)16-26(36)46-19(2)38)35(34,9)32(49-22(5)41)37(27,45)29(18)47-20(3)39/h10-14,18,25-30,32,44-45H,15-17H2,1-9H3/t18-,25+,26+,27-,28+,29-,30-,32-,33-,34+,35-,36+,37+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]2[C@H]([C@@]3(C[C@@]4([C@H]([C@@]3([C@H]([C@]2([C@@H]1OC(=O)C)O)OC(=O)C)C)C[C@@](C[C@@H]4OC(=O)C)(C)O)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| 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