[(1S,2S,6S,7S,9R,11S,13R,14S,16S,17R)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-3,15-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-14-yl] acetate
PubChem CID: 155544660
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| Compound Synonyms | CHEMBL4565466 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2S,6S,7S,9R,11S,13R,14S,16S,17R)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-3,15-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C29H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNKBVIFTJDUGNU-IUFAESKQSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -3.335 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.099 |
| Compound Name | [(1S,2S,6S,7S,9R,11S,13R,14S,16S,17R)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-3,15-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-14-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 598.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.180780400000001 |
| Inchi | InChI=1S/C29H42O13/c1-11-7-14(38-6)24(36)27(3)13(11)8-17-28(4)16(29(5,42-12(2)31)25(37)22(35)23(27)28)9-18(40-17)41-26-21(34)20(33)19(32)15(10-30)39-26/h7,11,13,15-23,26,30,32-35H,8-10H2,1-6H3/t11-,13+,15-,16-,17-,18+,19-,20+,21-,22+,23-,26+,27+,28-,29+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C(=O)[C@@]([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)OC(=O)C)O)C)C)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients