[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
PubChem CID: 162983400
Connections displayed (default: 10).
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| Topological Polar Surface Area | 151.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C35H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJHQUAFDGSPXHQ-LRAXOYAMSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -4.346 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.526 |
| Compound Name | [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 642.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5956351826086985 |
| Inchi | InChI=1S/C35H46O11/c1-10-18(2)28(39)31(40)44-30-29(43-20(4)36)27(33(7)13-11-25(37)46-32(5,6)23(33)16-26(38)41-9)19(3)35-24(45-35)15-22(34(30,35)8)21-12-14-42-17-21/h11-14,17-18,22-24,27-30,39H,3,10,15-16H2,1-2,4-9H3/t18-,22-,23-,24+,27+,28+,29+,30-,33-,34+,35+/m0/s1 |
| Smiles | CC[C@H](C)[C@H](C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@]23[C@@]1([C@@H](C[C@H]2O3)C4=COC=C4)C)[C@]5(C=CC(=O)OC([C@@H]5CC(=O)OC)(C)C)C)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Source_db:cmaup_ingredients