Methyl 5-(acetyloxy)-2-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2h-cyclopenta[b]naphtho[2,3-d]furan-6-carboxylate
PubChem CID: 232706
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL1111341, DTXSID20863659, NSC30553, NSC-30553, methyl 5-(acetyloxy)-2-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2h-cyclopenta[b]naphtho[2,3-d]furan-6-carboxylate |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C30H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHOIBRJOQAYBJT-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.938 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.86 |
| Compound Name | Methyl 5-(acetyloxy)-2-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2h-cyclopenta[b]naphtho[2,3-d]furan-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 540.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.195047594871797 |
| Inchi | InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3 |
| Smiles | CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4OC(=O)C)C(C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Indica (Plant) Rel Props:Source_db:cmaup_ingredients