(2S,4S,13R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
PubChem CID: 5318866
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4S,13R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Is Pains | False |
| Molecular Formula | C30H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIVZDNPCRURPNL-VLZNGTSNSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (2S,4S,13R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.329 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 452.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 452.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.789309800000002 |
| Inchi | InChI=1S/C30H44O3/c1-18(2)9-8-10-19-25-22(33-26(19)32)17-30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-23,25H,8,10,12-17H2,1-7H3/t19?,20?,22-,23?,25?,28+,29?,30+/m0/s1 |
| Smiles | CC(=CCCC1C2[C@H](C[C@]3(C2(CCC4C3=CCC5[C@@]4(CCC(=O)C5(C)C)C)C)C)OC1=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients