(2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-5,17-dioxahexacyclo[10.10.0.0^{2,9}.0^{4,8}.0^{13,20}.0^{16,19}]docos-1(22)-ene-6,18-dione
PubChem CID: 10696098
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| Compound Synonyms | GR-133686, CHEMBL457155, (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-5,17-dioxahexacyclo[10.10.0.0^{2,9}.0^{4,8}.0^{13,20}.0^{16,19}]docos-1(22)-ene-6,18-dione, BDBM50072284, BDBM50269525, (1S,2R,4aR,6aS,6bS,7R,9aS,10aS)-2-Acetoxy-1,4a,6a,10a-tetramethyl-7-(4-methyl-2-oxo-pent-3-enyl)-8-oxo-2,3,4,4a,4b,5,6,6a,6b,7,8,9a,10,10a,12,12a-hexadecahydro-1H-9-oxa-pentaleno[2,1-a]phenanthrene-1-carboxylic acid, (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-Tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT670, NPT606, NPT1569 |
| Xlogp | 5.5 |
| Molecular Formula | C30H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAKRLLAUOQEYFN-PQNCNOJFSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -5.134 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.36 |
| Compound Name | (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-5,17-dioxahexacyclo[10.10.0.0^{2,9}.0^{4,8}.0^{13,20}.0^{16,19}]docos-1(22)-ene-6,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.068099000000002 |
| Inchi | InChI=1S/C30H40O5/c1-16(2)13-17(31)14-18-24-21(34-25(18)32)15-29(5)20-7-8-22-27(3,19(20)9-12-28(24,29)4)11-10-23-30(22,6)26(33)35-23/h7,13,18-19,21-24H,8-12,14-15H2,1-6H3/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30+/m1/s1 |
| Smiles | CC(=CC(=O)C[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H]6[C@]5(C(=O)O6)C)C)C)C)OC1=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients