2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane

C35H39N3O9 — CID 145156581

About 2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane

2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane (PubChem CID 145156581) has the molecular formula C35H39N3O9 and a molecular weight of 645.71 g/mol. Its IUPAC name is 2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane.

Molecular Properties

• Compound Name: 2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane
• PubChem CID: 145156581
• Molecular Formula: C35H39N3O9
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.27
• IUPAC Name: 2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane
• SMILES: CC.CCc1c2c(nc3ccc(OCCCCCOc4cc(N)c(C(=O)O)cc4OC)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3O
• InChI: InChI=1S/C33H33N3O9.C2H6/c1-3-18-19-11-17(43-9-5-4-6-10-44-28-14-24(34)21(32(39)40)13-27(28)42-2)7-8-25(19)35-29-22(18)15-36-26(29)12-20-23(31(36)38)16-45-33(41)30(20)37;1-2/h7-8,11-14,30,37H,3-6,9-10,15-16,34H2,1-2H3,(H,39,40);1-2H3
• InChIKey: XBYSNOCVNAKOKC-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 172.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane?

The IUPAC name of 2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane (CID 145156581) is 2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane.

What is the SMILES notation for 2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane?

The canonical SMILES for 2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane is CC.CCc1c2c(nc3ccc(OCCCCCOc4cc(N)c(C(=O)O)cc4OC)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3O.

What is the InChIKey of 2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane?

The InChIKey is XBYSNOCVNAKOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O9.C2H6/c1-3-18-19-11-17(43-9-5-4-6-10-44-28-14-24(34)21(32(39)40)13-27(28)42-2)7-8-25(19)35-29-22(18)15-36-26(29)12-20-23(31(36)38)16-45-33(41)30(20)37;1-2/h7-8,11-14,30,37H,3-6,9-10,15-16,34H2,1-2H3,(H,39,40);1-2H3.

What are the key properties of 2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane?

2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane has a molecular weight of 645.71 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-[(10-ethyl-19-hydroxy-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-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane is sourced from PubChem (CID 145156581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).