2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid

C30H31N5O8 — CID 170012939

About 2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid

2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid (PubChem CID 170012939) has the molecular formula C30H31N5O8 and a molecular weight of 589.61 g/mol. Its IUPAC name is 2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid
• PubChem CID: 170012939
• Molecular Formula: C30H31N5O8
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.22
• IUPAC Name: 2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid
• SMILES: COc1ccc2nc3c(c(CN4NNC5=C4CCCCCC5OCC(=O)O)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@H]2O
• InChI: InChI=1S/C30H31N5O8/c1-41-15-7-8-21-16(9-15)18(12-35-22-5-3-2-4-6-24(27(22)32-33-35)42-14-25(36)37)19-11-34-23(26(19)31-21)10-17-20(29(34)39)13-43-30(40)28(17)38/h7-10,24,28,32-33,38H,2-6,11-14H2,1H3,(H,36,37)/t24?,28-/m0/s1
• InChIKey: VNURUPIBEXPJIX-AZKKKJBWSA-N
• XLogP: 1.99
• TPSA: 164.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid?

The IUPAC name of 2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid (CID 170012939) is 2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid?

The canonical SMILES for 2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid is COc1ccc2nc3c(c(CN4NNC5=C4CCCCCC5OCC(=O)O)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@H]2O.

What is the InChIKey of 2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid?

The InChIKey is VNURUPIBEXPJIX-AZKKKJBWSA-N. The full InChI is InChI=1S/C30H31N5O8/c1-41-15-7-8-21-16(9-15)18(12-35-22-5-3-2-4-6-24(27(22)32-33-35)42-14-25(36)37)19-11-34-23(26(19)31-21)10-17-20(29(34)39)13-43-30(40)28(17)38/h7-10,24,28,32-33,38H,2-6,11-14H2,1H3,(H,36,37)/t24?,28-/m0/s1.

What are the key properties of 2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid?

2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid has a molecular weight of 589.61 g/mol, XLogP of 1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid is sourced from PubChem (CID 170012939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).