(3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione
PubChem CID: 122192394
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| Compound Synonyms | CHEMBL3623292 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C29H42O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HDHAFLPMEFZPKI-SYNCWSQBSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.196 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.587 |
| Compound Name | (3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.063123800000002 |
| Inchi | InChI=1S/C29H42O6/c1-14(30)5-7-17-12-29(25-11-19-16(3)26(32)34-24(19)13-28(17,25)4)22-9-20-18(8-6-15(2)31)21(20)10-23(22)35-27(29)33/h14-15,17-25,30-31H,3,5-13H2,1-2,4H3/t14?,15-,17-,18-,19+,20-,21+,22-,23+,24+,25+,28+,29-/m0/s1 |
| Smiles | C[C@@H](CC[C@H]1[C@H]2[C@@H]1C[C@@H]3[C@H](C2)[C@]4(C[C@@H]([C@@]5([C@H]4C[C@H]6[C@@H](C5)OC(=O)C6=C)C)CCC(C)O)C(=O)O3)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpesium Abrotanoides (Plant) Rel Props:Source_db:cmaup_ingredients