(1S,2R,6S,7R,9R,11S,12S,16S)-6-hydroxy-15-[(1R)-1-hydroxy-1-[(2R)-6-hydroxy-4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
PubChem CID: 44423094
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL390171 |
|---|---|
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,6S,7R,9R,11S,12S,16S)-6-hydroxy-15-[(1R)-1-hydroxy-1-[(2R)-6-hydroxy-4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C28H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXRVZKCSEISBAO-LZNAQXCMSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -4.4 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.008 |
| Compound Name | (1S,2R,6S,7R,9R,11S,12S,16S)-6-hydroxy-15-[(1R)-1-hydroxy-1-[(2R)-6-hydroxy-4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.017956400000001 |
| Inchi | InChI=1S/C28H40O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-24,30-32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19?,21-,22+,23+,24?,25-,26-,27+,28+/m0/s1 |
| Smiles | CC1=C(C(O[C@H](C1)[C@@](C)(C2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)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 - 2. Outgoing r'ship
FOUND_INto/from Tubocapsicum Anomalum (Plant) Rel Props:Source_db:cmaup_ingredients