[(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] propanoate
PubChem CID: 21681095
Connections displayed (default: 10).
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| 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] propanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C27H35ClO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XAEMEHFCJQEZSK-FDOOWIANSA-N |
| Fcsp3 | 0.6296296296296297 |
| Rotatable Bond Count | 7.0 |
| 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] propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.197 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 538.197 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 539.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7800302000000015 |
| Inchi | InChI=1S/C27H35ClO9/c1-8-20(31)36-18-11-12-26(7)19(34-16(5)29)10-9-13(2)22(28)24-27(33,15(4)25(32)37-24)23(35-17(6)30)21(26)14(18)3/h9-12,14-15,18-19,21-24,33H,2,8H2,1,3-7H3/b10-9-/t14-,15-,18+,19-,21+,22-,23-,24-,26+,27+/m0/s1 |
| Smiles | CCC(=O)O[C@@H]1C=C[C@@]2([C@H](/C=C\C(=C)[C@@H]([C@H]3[C@@]([C@H](C(=O)O3)C)([C@H]([C@H]2[C@H]1C)OC(=O)C)O)Cl)OC(=O)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients