[(1R,2R,5R,6S,7S,8S,10S,12R)-2,6,8,10,12-pentahydroxy-3,7-dimethyl-11-methylidene-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate
PubChem CID: 101177509
Connections displayed (default: 10).
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| Topological Polar Surface Area | 170.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,5R,6S,7S,8S,10S,12R)-2,6,8,10,12-pentahydroxy-3,7-dimethyl-11-methylidene-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C25H31NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INKREVWPFYFIDX-PNKLSOHESA-N |
| Fcsp3 | 0.6 |
| Logs | -3.277 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.568 |
| Compound Name | [(1R,2R,5R,6S,7S,8S,10S,12R)-2,6,8,10,12-pentahydroxy-3,7-dimethyl-11-methylidene-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 489.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 489.2 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 489.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5386444857142874 |
| Inchi | InChI=1S/C25H31NO9/c1-11(2)17-13(4)23(32)24(33,19(17)34-20(30)14-7-6-8-26-14)21(5)10-16(28)35-25(23)18(29)12(3)15(27)9-22(21,25)31/h6-8,11,15,18-19,26-27,29,31-33H,3,9-10H2,1-2,4-5H3/t15-,18+,19+,21-,22-,23+,24+,25+/m0/s1 |
| Smiles | CC1=C([C@H]([C@@]2([C@]1([C@@]34[C@@H](C(=C)[C@H](C[C@@]3([C@@]2(CC(=O)O4)C)O)O)O)O)O)OC(=O)C5=CC=CN5)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hymenoxys Odorata (Plant) Rel Props:Source_db:cmaup_ingredients