2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate

C31H30N4O7 — CID 171107676

About 2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate

2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate (PubChem CID 171107676) has the molecular formula C31H30N4O7 and a molecular weight of 570.60 g/mol. Its IUPAC name is 2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate.

Molecular Properties

• Compound Name: 2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate
• PubChem CID: 171107676
• Molecular Formula: C31H30N4O7
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.21
• IUPAC Name: 2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate
• SMILES: COC1C(N(C)C(=O)OCCO)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O
• InChI: InChI=1S/C31H30N4O7/c1-31-27(40-3)19(33(2)30(39)41-13-12-36)14-20(42-31)34-17-10-6-4-8-15(17)21-23-24(29(38)32-28(23)37)22-16-9-5-7-11-18(16)35(31)26(22)25(21)34/h4-11,19-20,27,29,36,38H,12-14H2,1-3H3,(H,32,37)
• InChIKey: APWJGEXBYICVGA-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 127.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate?

The IUPAC name of 2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate (CID 171107676) is 2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate.

What is the SMILES notation for 2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate?

The canonical SMILES for 2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate is COC1C(N(C)C(=O)OCCO)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O.

What is the InChIKey of 2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate?

The InChIKey is APWJGEXBYICVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O7/c1-31-27(40-3)19(33(2)30(39)41-13-12-36)14-20(42-31)34-17-10-6-4-8-15(17)21-23-24(29(38)32-28(23)37)22-16-9-5-7-11-18(16)35(31)26(22)25(21)34/h4-11,19-20,27,29,36,38H,12-14H2,1-3H3,(H,32,37).

What are the key properties of 2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate?

2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate has a molecular weight of 570.60 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate is sourced from PubChem (CID 171107676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).