(6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid

C33H41F3N6O9 — CID 154912191

About (6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid

(6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid (PubChem CID 154912191) has the molecular formula C33H41F3N6O9 and a molecular weight of 722.72 g/mol. Its IUPAC name is (6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid
• PubChem CID: 154912191
• Molecular Formula: C33H41F3N6O9
• Molecular Weight: 722.72 g/mol
• Exact Mass: 722.29
• IUPAC Name: (6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2C[C@H](N)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)CCNC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H40N6O7.C2HF3O2/c1-18-28(40)33-13-12-20-8-10-23(11-9-20)44-17-26(39)35-24(14-21-6-4-3-5-7-21)31(43)37-16-22(32)15-25(37)29(41)36-27(19(2)38)30(42)34-18;3-2(4,5)1(6)7/h3-11,18-19,22,24-25,27,38H,12-17,32H2,1-2H3,(H,33,40)(H,34,42)(H,35,39)(H,36,41);(H,6,7)/t18-,19+,22-,24-,25-,27-;/m0./s1
• InChIKey: GNUWTDQZNOHAQR-HTSPPGTHSA-N
• XLogP: -0.60
• TPSA: 229.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.72
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid?

The IUPAC name of (6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid (CID 154912191) is (6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid is C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2C[C@H](N)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)CCNC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid?

The InChIKey is GNUWTDQZNOHAQR-HTSPPGTHSA-N. The full InChI is InChI=1S/C31H40N6O7.C2HF3O2/c1-18-28(40)33-13-12-20-8-10-23(11-9-20)44-17-26(39)35-24(14-21-6-4-3-5-7-21)31(43)37-16-22(32)15-25(37)29(41)36-27(19(2)38)30(42)34-18;3-2(4,5)1(6)7/h3-11,18-19,22,24-25,27,38H,12-17,32H2,1-2H3,(H,33,40)(H,34,42)(H,35,39)(H,36,41);(H,6,7)/t18-,19+,22-,24-,25-,27-;/m0./s1.

What are the key properties of (6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid?

(6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid has a molecular weight of 722.72 g/mol, XLogP of -0.60, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,10S,12S,15S,18S)-10-amino-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-triene-4,7,13,16,19-pentone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154912191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).