[(1S,2S,3R,5S,8S,9S,10S,11R,12R)-3-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
PubChem CID: 101277268
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 914.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,5S,8S,9S,10S,11R,12R)-3-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NWQZANHFNNXIAG-MTGBBYQYSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.524 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.608 |
| Compound Name | [(1S,2S,3R,5S,8S,9S,10S,11R,12R)-3-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl 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 | -2.908174400000001 |
| Inchi | InChI=1S/C24H32O8/c1-12-15-8-16(32-14(3)26)17-22-7-5-6-21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(17,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16-,17+,18-,20+,21+,22-,23+,24-/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients