(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C66H96N8O14 — CID 154695990

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 154695990) has the molecular formula C66H96N8O14 and a molecular weight of 1225.54 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 154695990
• Molecular Formula: C66H96N8O14
• Molecular Weight: 1225.54 g/mol
• Exact Mass: 1224.70
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: CCOc1cc(C)n(Cc2ccc(C[C@H]3OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(Cn5nc(OCC)cc5C)cc4)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C3=O)cc2)n1
• InChI: InChI=1S/C66H96N8O14/c1-19-83-57-33-43(11)73(67-57)37-49-25-21-47(22-26-49)35-55-61(77)71(17)51(29-39(3)4)63(79)85-46(14)60(76)70(16)54(32-42(9)10)66(82)88-56(36-48-23-27-50(28-24-48)38-74-44(12)34-58(68-74)84-20-2)62(78)72(18)52(30-40(5)6)64(80)86-45(13)59(75)69(15)53(31-41(7)8)65(81)87-55/h21-28,33-34,39-42,45-46,51-56H,19-20,29-32,35-38H2,1-18H3/t45-,46-,51+,52+,53+,54+,55-,56-/m1/s1
• InChIKey: IPWCJIATJBQZIU-DAZNBUADSA-N
• XLogP: 7.57
• TPSA: 240.54 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.54
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 154695990) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

What is the SMILES notation for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The canonical SMILES for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CCOc1cc(C)n(Cc2ccc(C[C@H]3OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(Cn5nc(OCC)cc5C)cc4)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C3=O)cc2)n1.

What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The InChIKey is IPWCJIATJBQZIU-DAZNBUADSA-N. The full InChI is InChI=1S/C66H96N8O14/c1-19-83-57-33-43(11)73(67-57)37-49-25-21-47(22-26-49)35-55-61(77)71(17)51(29-39(3)4)63(79)85-46(14)60(76)70(16)54(32-42(9)10)66(82)88-56(36-48-23-27-50(28-24-48)38-74-44(12)34-58(68-74)84-20-2)62(78)72(18)52(30-40(5)6)64(80)86-45(13)59(75)69(15)53(31-41(7)8)65(81)87-55/h21-28,33-34,39-42,45-46,51-56H,19-20,29-32,35-38H2,1-18H3/t45-,46-,51+,52+,53+,54+,55-,56-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1225.54 g/mol, XLogP of 7.57, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(3-ethoxy-5-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 154695990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).