(6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C30H41F3N4O6 — CID 58726294

IUPAC(6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)C(Cc2ccc(C(F)(F)F)cc2)NC1=O
InChIInChI=1S/C30H41F3N4O6/c1-4-29(3)28(43)35-22(17-19-12-14-20(15-13-19)30(31,32)33)27(42)37-16-8-10-23(37)26(41)34-21(25(40)36-29)9-6-5-7-11-24(39)18(2)38/h12-15,18,21-23,38H,4-11,16-17H2,1-3H3,(H,34,41)(H,35,43)(H,36,40)/t18-,21+,22?,23-,29+/m1/s1
InChIKeyILAHCAZPJQZKLJ-LELKOBSESA-N
MW610.67 g/mol
LogP2.41
Rot. Bonds10

About (6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726294) has the molecular formula C30H41F3N4O6 and a molecular weight of 610.67 g/mol. Its IUPAC name is (6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID58726294
Molecular FormulaC30H41F3N4O6
Molecular Weight610.67 g/mol
Exact Mass610.30
IUPAC Name(6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)C(Cc2ccc(C(F)(F)F)cc2)NC1=O
InChIInChI=1S/C30H41F3N4O6/c1-4-29(3)28(43)35-22(17-19-12-14-20(15-13-19)30(31,32)33)27(42)37-16-8-10-23(37)26(41)34-21(25(40)36-29)9-6-5-7-11-24(39)18(2)38/h12-15,18,21-23,38H,4-11,16-17H2,1-3H3,(H,34,41)(H,35,43)(H,36,40)/t18-,21+,22?,23-,29+/m1/s1
InChIKeyILAHCAZPJQZKLJ-LELKOBSESA-N
XLogP2.41
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.67
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

AS1387392
CID 44563351
Apstatin
CID 447280
1-Alaninechlamydocin
CID 118708140
Chlamydocin
CID 9958520
(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-[(2R)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 73356211
(3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 44563393
(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione
CID 155512972
6-Benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 45359468
FR235222
CID 11731378
CID 10209646
CID 10209646
(3S,9S,12R)-3-Benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 10392191
(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 44563392

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726294) is (6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)C(Cc2ccc(C(F)(F)F)cc2)NC1=O.
What is the InChIKey of (6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is ILAHCAZPJQZKLJ-LELKOBSESA-N. The full InChI is InChI=1S/C30H41F3N4O6/c1-4-29(3)28(43)35-22(17-19-12-14-20(15-13-19)30(31,32)33)27(42)37-16-8-10-23(37)26(41)34-21(25(40)36-29)9-6-5-7-11-24(39)18(2)38/h12-15,18,21-23,38H,4-11,16-17H2,1-3H3,(H,34,41)(H,35,43)(H,36,40)/t18-,21+,22?,23-,29+/m1/s1.
What are the key properties of (6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 610.67 g/mol, XLogP of 2.41, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).