[(1R,2S,3S,4S,6R,7S,10S,11S,16R,17R)-16-chloro-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate
PubChem CID: 101273380
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| Compound Synonyms | CHEMBL3914788 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,3S,4S,6R,7S,10S,11S,16R,17R)-16-chloro-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C30H39ClO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHZIGULGOHUBCD-GCGXNVHFSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.595 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.407 |
| Compound Name | [(1R,2S,3S,4S,6R,7S,10S,11S,16R,17R)-16-chloro-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.233 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.233 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 563.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.875239400000002 |
| Inchi | InChI=1S/C30H39ClO8/c1-14-12-20(38-25(35)15(14)2)16(3)30-24(39-30)23(37-17(4)32)29(36)19-13-22(34)28(31)10-7-8-21(33)27(28,6)18(19)9-11-26(29,30)5/h7-8,16,18-20,22-24,34,36H,9-13H2,1-6H3/t16-,18+,19-,20-,22-,23+,24+,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@@]23[C@@H](O2)[C@@H]([C@]4([C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C(=O)C=CC6)C)Cl)O)C)O)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients