(3S,6S,9R,13S,18aS)-16-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-2H,3H,5H,6H,8H,9H,10H,12H,13H,18H,18aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecane-1,4,7,11,14-pentone
AlkaPlorer ID: AK075031
Synonym: None
IUPAC Name: (3S,7R,10S,13S,16S)-19-chloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone
Structure
SMILES: CC[C@@H]1N=C(O)[C@@H]2CC=C(Cl)N2C(=O)[C@H]([C@H](C)O)N=C(O)C[C@H](C2=CC=CC=C2)N=C(O)[C@H](CO)N=C1O
InChI: InChI=1S/C25H32ClN5O7/c1-3-15-22(35)29-17(12-32)23(36)28-16(14-7-5-4-6-8-14)11-20(34)30-21(13(2)33)25(38)31-18(24(37)27-15)9-10-19(31)26/h4-8,10,13,15-18,21,32-33H,3,9,11-12H2,1-2H3,(H,27,37)(H,28,36)(H,29,35)(H,30,34)/t13-,15-,16+,17-,18-,21-/m0/s1
InChIKey: MBBZPVISCABKRR-YZUBUNFFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aster tataricus | Aster | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 550.0120000000002
TPSA？: 191.13
MolLogP？: 2.5274000000000005
Number of H-Donors: 6
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|