[(1S,2S,3R,4R,6S,7S,8R,11R,13S,15S)-11-acetyl-7,13-dihydroxy-4,8-dimethyl-14-methylidene-10-oxo-9,16-dioxapentacyclo[6.6.1.12,6.02,6.011,15]hexadecan-3-yl] (2R)-2-methylbutanoate
PubChem CID: 101495333
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,4R,6S,7S,8R,11R,13S,15S)-11-acetyl-7,13-dihydroxy-4,8-dimethyl-14-methylidene-10-oxo-9,16-dioxapentacyclo[6.6.1.12,6.02,6.011,15]hexadecan-3-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JJULCAHSHXFAGW-TZSGBWKDSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.153 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.312 |
| Compound Name | [(1S,2S,3R,4R,6S,7S,8R,11R,13S,15S)-11-acetyl-7,13-dihydroxy-4,8-dimethyl-14-methylidene-10-oxo-9,16-dioxapentacyclo[6.6.1.12,6.02,6.011,15]hexadecan-3-yl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7569744000000016 |
| Inchi | InChI=1S/C24H32O8/c1-7-10(2)18(27)30-17-11(3)8-23-19(28)21(6)16-15(24(17,23)32-23)12(4)14(26)9-22(16,13(5)25)20(29)31-21/h10-11,14-17,19,26,28H,4,7-9H2,1-3,5-6H3/t10-,11-,14+,15-,16-,17-,19+,21-,22+,23+,24+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C[C@]23[C@]1(O2)[C@H]4[C@@H]5[C@]([C@@H]3O)(OC(=O)[C@@]5(C[C@@H](C4=C)O)C(=O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Compositifolium (Plant) Rel Props:Source_db:cmaup_ingredients