[(1R,2R,5R,6S,7S,8S,11S,12R)-2,6,8,11,12-pentahydroxy-11-(hydroxymethyl)-3,7-dimethyl-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: 163195219
Connections displayed (default: 10).
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| Topological Polar Surface Area | 190.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,5R,6S,7S,8S,11S,12R)-2,6,8,11,12-pentahydroxy-11-(hydroxymethyl)-3,7-dimethyl-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 | -1.8 |
| Molecular Formula | C25H33NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBYNLPJMCTVJAE-HEYMRSJXSA-N |
| Fcsp3 | 0.68 |
| Logs | -3.434 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.148 |
| Compound Name | [(1R,2R,5R,6S,7S,8S,11S,12R)-2,6,8,11,12-pentahydroxy-11-(hydroxymethyl)-3,7-dimethyl-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 | 507.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 507.21 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 507.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6066009777777799 |
| Inchi | InChI=1S/C25H33NO10/c1-12(2)16-13(3)23(33)24(34,17(16)35-18(29)14-6-5-9-26-14)20(4)10-15(28)36-25(23)19(30)21(31,11-27)7-8-22(20,25)32/h5-6,9,12,17,19,26-27,30-34H,7-8,10-11H2,1-4H3/t17-,19-,20+,21+,22+,23-,24-,25-/m1/s1 |
| Smiles | CC1=C([C@H]([C@@]2([C@]1([C@@]34[C@@H]([C@](CC[C@@]3([C@@]2(CC(=O)O4)C)O)(CO)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