methyl 2-[(2R)-2-[(1aR,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-acetyloxyacetate
PubChem CID: 11972299
Connections displayed (default: 10).
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| Topological Polar Surface Area | 148.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl 2-[(2R)-2-[(1aR,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-acetyloxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C33H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOWCMMCJYJFDFC-HNWKPIFUSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -4.668 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.89 |
| Compound Name | methyl 2-[(2R)-2-[(1aR,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-acetyloxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 612.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9244573090909105 |
| Inchi | InChI=1S/C33H40O11/c1-16-24(31(7)12-10-22(37)30(5,6)27(31)26(29(38)39-9)42-18(3)35)25(41-17(2)34)28(43-19(4)36)32(8)21(20-11-13-40-15-20)14-23-33(16,32)44-23/h10-13,15,21,23-28H,1,14H2,2-9H3/t21?,23-,24?,25?,26?,27?,28?,31-,32?,33-/m1/s1 |
| Smiles | CC(=O)OC1C(C(=C)[C@]23[C@H](O2)CC(C3(C1OC(=O)C)C)C4=COC=C4)[C@]5(C=CC(=O)C(C5C(C(=O)OC)OC(=O)C)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients