2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide

C66H60N4O18 — CID 167319904

About 2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide

2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide (PubChem CID 167319904) has the molecular formula C66H60N4O18 and a molecular weight of 1197.22 g/mol. Its IUPAC name is 2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide.

Molecular Properties

• Compound Name: 2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide
• PubChem CID: 167319904
• Molecular Formula: C66H60N4O18
• Molecular Weight: 1197.22 g/mol
• Exact Mass: 1196.39
• IUPAC Name: 2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide
• SMILES: COc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c86)C(=O)N(C(C)C(=O)N(CCO)CCO)C7=O)C(=O)N(C(C)C(=O)N(CCO)CCO)C3=O)c1
• InChI: InChI=1S/C66H60N4O18/c1-35(61(75)67(19-23-71)20-24-72)69-63(77)45-31-49(85-41-15-7-11-37(27-41)81-3)55-57-51(87-43-17-9-13-39(29-43)83-5)33-47-54-48(66(80)70(65(47)79)36(2)62(76)68(21-25-73)22-26-74)34-52(88-44-18-10-14-40(30-44)84-6)58(60(54)57)56-50(32-46(64(69)78)53(45)59(55)56)86-42-16-8-12-38(28-42)82-4/h7-18,27-36,71-74H,19-26H2,1-6H3
• InChIKey: MJYBHLKCPANOEF-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 270.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.22
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide?

The IUPAC name of 2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide (CID 167319904) is 2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide.

What is the SMILES notation for 2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide?

The canonical SMILES for 2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide is COc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c86)C(=O)N(C(C)C(=O)N(CCO)CCO)C7=O)C(=O)N(C(C)C(=O)N(CCO)CCO)C3=O)c1.

What is the InChIKey of 2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide?

The InChIKey is MJYBHLKCPANOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60N4O18/c1-35(61(75)67(19-23-71)20-24-72)69-63(77)45-31-49(85-41-15-7-11-37(27-41)81-3)55-57-51(87-43-17-9-13-39(29-43)83-5)33-47-54-48(66(80)70(65(47)79)36(2)62(76)68(21-25-73)22-26-74)34-52(88-44-18-10-14-40(30-44)84-6)58(60(54)57)56-50(32-46(64(69)78)53(45)59(55)56)86-42-16-8-12-38(28-42)82-4/h7-18,27-36,71-74H,19-26H2,1-6H3.

What are the key properties of 2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide?

2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide has a molecular weight of 1197.22 g/mol, XLogP of 8.54, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[18-[1-[bis(2-hydroxyethyl)amino]-1-oxopropan-2-yl]-11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis(2-hydroxyethyl)propanamide is sourced from PubChem (CID 167319904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).