(3S,7S,10S,13R,16R,17R,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
PubChem CID: 163003307
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,7S,10S,13R,16R,17R,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C25H33Cl2N5O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOHHRJVRAMTARJ-BXCZKRATSA-N |
| Fcsp3 | 0.56 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (3S,7S,10S,13R,16R,17R,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 585.176 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 585.176 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 586.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.541878753846156 |
| Inchi | InChI=1S/C25H33Cl2N5O7/c1-3-15-22(36)30-17(11-33)23(37)29-16(13-7-5-4-6-8-13)9-18(35)31-20(12(2)34)25(39)32-10-14(26)19(27)21(32)24(38)28-15/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,38)(H,29,37)(H,30,36)(H,31,35)/t12-,14-,15-,16+,17+,19+,20+,21+/m1/s1 |
| Smiles | CC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N[C@H](C(=O)N2C[C@H]([C@@H]([C@H]2C(=O)N1)Cl)Cl)[C@@H](C)O)C3=CC=CC=C3)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients