(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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

C132H182F2N16O30 — CID 167564524

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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 167564524) has the molecular formula C132H182F2N16O30 and a molecular weight of 2510.99 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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: 167564524
• Molecular Formula: C132H182F2N16O30
• Molecular Weight: 2510.99 g/mol
• Exact Mass: 2509.32
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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: COc1cnc(C(C)(F)c2ccc(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(C(C)(F)c5cnc(OC)cn5)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)cn1.COc1cnc(C(C)(O)c2ccc(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(C(C)(O)c5cnc(OC)cn5)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)cn1
• InChI: InChI=1S/C66H90F2N8O14.C66H92N8O16/c1-37(2)27-47-61(81)87-41(9)57(77)73(13)50(30-40(7)8)64(84)90-52(32-44-21-25-46(26-22-44)66(12,68)54-34-72-56(86-18)36-70-54)60(80)76(16)48(28-38(3)4)62(82)88-42(10)58(78)74(14)49(29-39(5)6)63(83)89-51(59(79)75(47)15)31-43-19-23-45(24-20-43)65(11,67)53-33-71-55(85-17)35-69-53;1-37(2)27-47-61(79)87-41(9)57(75)71(13)50(30-40(7)8)64(82)90-52(32-44-21-25-46(26-22-44)66(12,84)54-34-70-56(86-18)36-68-54)60(78)74(16)48(28-38(3)4)62(80)88-42(10)58(76)72(14)49(29-39(5)6)63(81)89-51(59(77)73(47)15)31-43-19-23-45(24-20-43)65(11,83)53-33-69-55(85-17)35-67-53/h19-26,33-42,47-52H,27-32H2,1-18H3;19-26,33-42,47-52,83-84H,27-32H2,1-18H3/t2*41-,42-,47+,48+,49+,50+,51-,52-,65?,66?/m11/s1
• InChIKey: FCIUOTNCZSXBKS-FKGWMQKXSA-N
• XLogP: 13.50
• TPSA: 553.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 36
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2510.99
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

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-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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 167564524) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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 COc1cnc(C(C)(F)c2ccc(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(C(C)(F)c5cnc(OC)cn5)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)cn1.COc1cnc(C(C)(O)c2ccc(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(C(C)(O)c5cnc(OC)cn5)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)cn1.

What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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 FCIUOTNCZSXBKS-FKGWMQKXSA-N. The full InChI is InChI=1S/C66H90F2N8O14.C66H92N8O16/c1-37(2)27-47-61(81)87-41(9)57(77)73(13)50(30-40(7)8)64(84)90-52(32-44-21-25-46(26-22-44)66(12,68)54-34-72-56(86-18)36-70-54)60(80)76(16)48(28-38(3)4)62(82)88-42(10)58(78)74(14)49(29-39(5)6)63(83)89-51(59(79)75(47)15)31-43-19-23-45(24-20-43)65(11,67)53-33-71-55(85-17)35-69-53;1-37(2)27-47-61(79)87-41(9)57(75)71(13)50(30-40(7)8)64(82)90-52(32-44-21-25-46(26-22-44)66(12,84)54-34-70-56(86-18)36-68-54)60(78)74(16)48(28-38(3)4)62(80)88-42(10)58(76)72(14)49(29-39(5)6)63(81)89-51(59(77)73(47)15)31-43-19-23-45(24-20-43)65(11,83)53-33-69-55(85-17)35-67-53/h19-26,33-42,47-52H,27-32H2,1-18H3;19-26,33-42,47-52,83-84H,27-32H2,1-18H3/t2*41-,42-,47+,48+,49+,50+,51-,52-,65?,66?/m11/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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 2510.99 g/mol, XLogP of 13.50, 36 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[1-fluoro-1-(5-methoxypyrazin-2-yl)ethyl]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-[1-hydroxy-1-(5-methoxypyrazin-2-yl)ethyl]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 167564524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).