Deacetylhectochlorin
PubChem CID: 11192900
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| Compound Synonyms | Deacetylhectochlorin, CHEMBL486608, 858862-65-4 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,12S,13S,16S)-12-(4,4-dichloropentyl)-5-hydroxy-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraene-2,10,14-trione |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C25H32Cl2N2O8S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZEAHVQDYHOSRG-KKBVYLPWSA-N |
| Fcsp3 | 0.64 |
| Logs | -3.71 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.135 |
| Compound Name | Deacetylhectochlorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.098 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.098 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 623.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.394620989743591 |
| Inchi | InChI=1S/C25H32Cl2N2O8S2/c1-12-15(8-7-9-25(6,26)27)35-21(32)13-10-38-18(28-13)16(30)24(4,5)37-22(33)14-11-39-19(29-14)17(23(2,3)34)36-20(12)31/h10-12,15-17,30,34H,7-9H2,1-6H3/t12-,15-,16+,17+/m0/s1 |
| Smiles | C[C@H]1[C@@H](OC(=O)C2=CSC(=N2)[C@H](C(OC(=O)C3=CSC(=N3)[C@@H](OC1=O)C(C)(C)O)(C)C)O)CCCC(C)(Cl)Cl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients