(1R,2R,3S,5R,6R,7S,10S,11R,15R)-6-hydroxy-13-methyl-5-phenyl-15-propan-2-yl-4,8-dioxatetracyclo[9.2.2.02,10.03,7]pentadec-12-en-9-one
PubChem CID: 21602289
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,3S,5R,6R,7S,10S,11R,15R)-6-hydroxy-13-methyl-5-phenyl-15-propan-2-yl-4,8-dioxatetracyclo[9.2.2.02,10.03,7]pentadec-12-en-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LTNUIRWCFRFMTE-LGCXBAODSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -4.394 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.891 |
| Compound Name | (1R,2R,3S,5R,6R,7S,10S,11R,15R)-6-hydroxy-13-methyl-5-phenyl-15-propan-2-yl-4,8-dioxatetracyclo[9.2.2.02,10.03,7]pentadec-12-en-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2611770444444454 |
| Inchi | InChI=1S/C23H28O4/c1-11(2)14-10-15-12(3)9-16(14)18-17(15)21-22(27-23(18)25)19(24)20(26-21)13-7-5-4-6-8-13/h4-9,11,14-22,24H,10H2,1-3H3/t14-,15+,16+,17-,18+,19-,20-,21+,22+/m1/s1 |
| Smiles | CC1=C[C@H]2[C@H](C[C@@H]1[C@@H]3[C@H]2C(=O)O[C@@H]4[C@H]3O[C@@H]([C@H]4O)C5=CC=CC=C5)C(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients