(1S,2R,6S,7R,9R,11R,12S,15S,16S,17R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,17-dihydroxy-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
PubChem CID: 49799448
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1172382 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,6S,7R,9R,11R,12S,15S,16S,17R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,17-dihydroxy-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C27H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NCWMGOWQXJDECU-CNFQUTTOSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.705 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.332 |
| Compound Name | (1S,2R,6S,7R,9R,11R,12S,15S,16S,17R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,17-dihydroxy-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.526283600000001 |
| Inchi | InChI=1S/C27H36O7/c1-12-9-21(33-24(31)13(12)2)26(4,32)18-7-5-16-14-11-22-27(34-22)19(29)8-6-17(28)23(27)15(14)10-20(30)25(16,18)3/h6,8,14-16,18-23,29-30,32H,5,7,9-11H2,1-4H3/t14-,15+,16+,18+,19+,20-,21-,22-,23+,25+,26+,27-/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@](C)([C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3C[C@@H]5[C@]6([C@@H]4C(=O)C=C[C@@H]6O)O5)O)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acnistus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients