[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID: 162959459
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3R,4S,5R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C37H60O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KILZIJKCZIGLFJ-QOICHAAMSA-N |
| Fcsp3 | 0.972972972972973 |
| Logs | -4.181 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.428 |
| Compound Name | [(2S,3R,4S,5R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.419 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 664.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.727137400000001 |
| Inchi | InChI=1S/C37H60O10/c1-19(38)45-27-26(42)22(41)17-44-30(27)46-24-10-12-37-18-36(37)14-13-33(6)29(35(8)11-9-25(47-35)32(4,5)43)21(40)16-34(33,7)23(36)15-20(39)28(37)31(24,2)3/h20-30,39-43H,9-18H2,1-8H3/t20-,21-,22+,23+,24-,25-,26-,27+,28+,29-,30-,33+,34-,35+,36-,37+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@H]5C[C@@H]([C@@H]4C2(C)C)O)C)O)[C@]7(CC[C@H](O7)C(C)(C)O)C)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ekebergia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients