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

C66H90F6N8O12 — CID 157292045

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCc1cc(C(F)(F)F)n(C(C)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)n5nc(C)cc5C(F)(F)F)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
InChIInChI=1S/C66H90F6N8O12/c1-35(2)27-49-61(85)89-43(13)57(81)75(15)52(30-38(7)8)64(88)92-54(34-46-21-25-48(26-22-46)42(12)80-56(66(70,71)72)32-40(10)74-80)60(84)78(18)50(28-36(3)4)62(86)90-44(14)58(82)76(16)51(29-37(5)6)63(87)91-53(59(83)77(49)17)33-45-19-23-47(24-20-45)41(11)79-55(65(67,68)69)31-39(9)73-79/h19-26,31-32,35-38,41-44,49-54H,27-30,33-34H2,1-18H3/t41?,42?,43-,44-,49+,50+,51+,52+,53-,54-/m1/s1
InChIKeyBAXOONGHJJPRKX-GMDJLALJSA-N
MW1301.48 g/mol
LogP9.93
Rot. Bonds16

About (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 157292045) has the molecular formula C66H90F6N8O12 and a molecular weight of 1301.48 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID157292045
Molecular FormulaC66H90F6N8O12
Molecular Weight1301.48 g/mol
Exact Mass1300.66
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCc1cc(C(F)(F)F)n(C(C)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)n5nc(C)cc5C(F)(F)F)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
InChIInChI=1S/C66H90F6N8O12/c1-35(2)27-49-61(85)89-43(13)57(81)75(15)52(30-38(7)8)64(88)92-54(34-46-21-25-48(26-22-46)42(12)80-56(66(70,71)72)32-40(10)74-80)60(84)78(18)50(28-36(3)4)62(86)90-44(14)58(82)76(16)51(29-37(5)6)63(87)91-53(59(83)77(49)17)33-45-19-23-47(24-20-45)41(11)79-55(65(67,68)69)31-39(9)73-79/h19-26,31-32,35-38,41-44,49-54H,27-30,33-34H2,1-18H3/t41?,42?,43-,44-,49+,50+,51+,52+,53-,54-/m1/s1
InChIKeyBAXOONGHJJPRKX-GMDJLALJSA-N
XLogP9.93
TPSA222.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.48
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 157292045) is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is Cc1cc(C(F)(F)F)n(C(C)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)n5nc(C)cc5C(F)(F)F)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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is BAXOONGHJJPRKX-GMDJLALJSA-N. The full InChI is InChI=1S/C66H90F6N8O12/c1-35(2)27-49-61(85)89-43(13)57(81)75(15)52(30-38(7)8)64(88)92-54(34-46-21-25-48(26-22-46)42(12)80-56(66(70,71)72)32-40(10)74-80)60(84)78(18)50(28-36(3)4)62(86)90-44(14)58(82)76(16)51(29-37(5)6)63(87)91-53(59(83)77(49)17)33-45-19-23-47(24-20-45)41(11)79-55(65(67,68)69)31-39(9)73-79/h19-26,31-32,35-38,41-44,49-54H,27-30,33-34H2,1-18H3/t41?,42?,43-,44-,49+,50+,51+,52+,53-,54-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1301.48 g/mol, XLogP of 9.93, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[1-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 157292045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).