[(1S,2S,5R,6S,7S,8S,9S,10S,11R,15S)-6,7,9,10,15-pentahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate
PubChem CID: 101920418
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,5R,6S,7S,8S,9S,10S,11R,15S)-6,7,9,10,15-pentahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C22H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRPDKTMPBLAEQA-LZPLBJKJSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -6.21 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.057 |
| Compound Name | [(1S,2S,5R,6S,7S,8S,9S,10S,11R,15S)-6,7,9,10,15-pentahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.059537200000001 |
| Inchi | InChI=1S/C22H34O8/c1-11(23)29-10-21(27)12-4-5-13-19-9-30-22(28,20(13,8-12)17(21)26)16(25)15(19)18(2,3)7-6-14(19)24/h12-17,24-28H,4-10H2,1-3H3/t12-,13+,14+,15-,16+,17+,19-,20+,21-,22-/m1/s1 |
| Smiles | CC(=O)OC[C@]1([C@@H]2CC[C@@H]3[C@@](C2)([C@@H]1O)[C@]4([C@H]([C@H]5[C@@]3(CO4)[C@H](CCC5(C)C)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Macrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients