[(1S,2R,3R,4R,7R,8S,10E,12R,13R,14S,16R,17R)-2,12-diacetyloxy-8-chloro-3,16-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-14-yl] butanoate
PubChem CID: 162966239
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,3R,4R,7R,8S,10E,12R,13R,14S,16R,17R)-2,12-diacetyloxy-8-chloro-3,16-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-14-yl] butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C28H39ClO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMYVYDWXOMECLO-GMTONMIZSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.275 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.606 |
| Compound Name | [(1S,2R,3R,4R,7R,8S,10E,12R,13R,14S,16R,17R)-2,12-diacetyloxy-8-chloro-3,16-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-14-yl] butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.223 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.223 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 571.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.616590600000002 |
| Inchi | InChI=1S/C28H39ClO10/c1-8-9-21(33)38-20-12-18(32)14(3)22-24(37-17(6)31)28(35)15(4)26(34)39-25(28)23(29)13(2)10-11-19(27(20,22)7)36-16(5)30/h10-11,14-15,18-20,22-25,32,35H,2,8-9,12H2,1,3-7H3/b11-10+/t14-,15-,18+,19+,20-,22+,23-,24+,25-,27-,28+/m0/s1 |
| Smiles | CCCC(=O)O[C@H]1C[C@H]([C@@H]([C@H]2[C@]1([C@@H](/C=C/C(=C)[C@@H]([C@H]3[C@]([C@@H]2OC(=O)C)([C@H](C(=O)O3)C)O)Cl)OC(=O)C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients