(18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride

C37H47ClN6O8 — CID 154921977

About (18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride

(18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride (PubChem CID 154921977) has the molecular formula C37H47ClN6O8 and a molecular weight of 739.27 g/mol. Its IUPAC name is (18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride.

Molecular Properties

• Compound Name: (18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride
• PubChem CID: 154921977
• Molecular Formula: C37H47ClN6O8
• Molecular Weight: 739.27 g/mol
• Exact Mass: 738.31
• IUPAC Name: (18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride
• SMILES: COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)CN)CCCCNC(=O)c1ccc(OC)c(c1)O2.Cl
• InChI: InChI=1S/C37H46N6O8.ClH/c1-24-35(46)40-22-27-12-14-28(20-31(27)50-3)51-32-19-26(13-16-30(32)49-2)36(47)39-17-7-8-18-43(34(45)21-38)23-33(44)42-29(37(48)41-24)15-11-25-9-5-4-6-10-25;/h4-6,9-10,12-14,16,19-20,24,29H,7-8,11,15,17-18,21-23,38H2,1-3H3,(H,39,47)(H,40,46)(H,41,48)(H,42,44);1H/t24-,29-;/m0./s1
• InChIKey: GPPASIOJCNYKTA-KNGWRVQOSA-N
• XLogP: 2.47
• TPSA: 190.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.27
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	5
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 (18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride?

The IUPAC name of (18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride (CID 154921977) is (18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride.

What is the SMILES notation for (18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride?

The canonical SMILES for (18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride is COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)CN)CCCCNC(=O)c1ccc(OC)c(c1)O2.Cl.

What is the InChIKey of (18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride?

The InChIKey is GPPASIOJCNYKTA-KNGWRVQOSA-N. The full InChI is InChI=1S/C37H46N6O8.ClH/c1-24-35(46)40-22-27-12-14-28(20-31(27)50-3)51-32-19-26(13-16-30(32)49-2)36(47)39-17-7-8-18-43(34(45)21-38)23-33(44)42-29(37(48)41-24)15-11-25-9-5-4-6-10-25;/h4-6,9-10,12-14,16,19-20,24,29H,7-8,11,15,17-18,21-23,38H2,1-3H3,(H,39,47)(H,40,46)(H,41,48)(H,42,44);1H/t24-,29-;/m0./s1.

What are the key properties of (18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride?

(18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride has a molecular weight of 739.27 g/mol, XLogP of 2.47, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride is sourced from PubChem (CID 154921977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).