[(1S,4S,8R,9S,12S,13S,14R,16S,18R)-18-acetyloxy-14-hydroxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-9-yl] acetate
PubChem CID: 101925308
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4S,8R,9S,12S,13S,14R,16S,18R)-18-acetyloxy-14-hydroxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYONRQNNTNTMMV-QFXFNNJKSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.768 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.199 |
| Compound Name | [(1S,4S,8R,9S,12S,13S,14R,16S,18R)-18-acetyloxy-14-hydroxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-9-yl] acetate |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3773744000000017 |
| Inchi | InChI=1S/C24H32O8/c1-11-14-8-15(27)17-23(9-14,19(11)30-12(2)25)21(28)32-16-6-7-22(4,5)18-20(31-13(3)26)29-10-24(16,17)18/h14-20,27H,1,6-10H2,2-5H3/t14-,15-,16+,17-,18-,19-,20+,23+,24+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@@]3(CO1)[C@H](CCC2(C)C)OC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)[C@H]5OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients