[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13R,14R)-4,13-diacetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate
PubChem CID: 90645379
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3298782, BDBM50021971 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13R,14R)-4,13-diacetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 3.1 |
| Molecular Formula | C29H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHFSLKQDIIYGRO-NPIBCNSZSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.292 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.224 |
| Compound Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13R,14R)-4,13-diacetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.567205200000002 |
| Inchi | InChI=1S/C29H42O9/c1-10-13(2)26(34)37-23-20-19(27(20,8)9)22(35-17(6)30)16(5)24(33)28-12-15(4)25(36-18(7)31)29(28,38-28)11-14(3)21(23)32/h11,13,15-16,19-23,25,32H,10,12H2,1-9H3/b14-11+/t13?,15-,16-,19+,20-,21-,22+,23-,25-,28+,29+/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]2[C@H](C2(C)C)[C@H]([C@H](C(=O)[C@@]34C[C@H]([C@H]([C@@]3(O4)/C=C(/[C@H]1O)\C)OC(=O)C)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients