[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17R)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-16-yl] acetate
PubChem CID: 23426429
Connections displayed (default: 10).
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17R)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C26H33ClO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOINFTRGCXKTSD-NJARODRFSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.844 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.63 |
| Compound Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17R)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.181 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.181 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 525.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4629628000000015 |
| Inchi | InChI=1S/C26H33ClO9/c1-12-8-9-19(34-16(5)29)25(7)11-10-18(33-15(4)28)13(2)20(25)22(35-17(6)30)26(32)14(3)24(31)36-23(26)21(12)27/h8-11,13-14,18-23,32H,1H2,2-7H3/b9-8-/t13-,14-,18+,19-,20+,21-,22-,23-,25+,26+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C=C[C@]2([C@H]1[C@@H]([C@@]3([C@H](C(=O)O[C@H]3[C@H](C(=C)/C=C\[C@@H]2OC(=O)C)Cl)C)O)OC(=O)C)C)OC(=O)C |
| 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