(2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid
PubChem CID: 10674014
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| Compound Synonyms | CHEMBL503000, BDBM50269526, (1S,2R,4aR,4bR,6aS,6bS,7R,9aS,10aS,12aR)-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 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT670 |
| Xlogp | 5.3 |
| Molecular Formula | C32H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FILHRDIXAYLUHH-XTURJDPMSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.037 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.356 |
| Compound Name | (2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 540.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1101214000000015 |
| Inchi | InChI=1S/C32H44O7/c1-17(2)14-19(34)15-20-26-23(39-27(20)35)16-31(6)22-8-9-24-29(4,21(22)10-13-30(26,31)5)12-11-25(38-18(3)33)32(24,7)28(36)37/h8,14,20-21,23-26H,9-13,15-16H2,1-7H3,(H,36,37)/t20-,21+,23+,24-,25-,26-,29-,30+,31-,32+/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]([C@@]5(C)C(=O)O)OC(=O)C)C)C)C)OC1=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients