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

C56H76F8N4O12S2 — CID 134521993

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

(3S,6S,9S,12R,15S,18S,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 134521993) has the molecular formula C56H76F8N4O12S2 and a molecular weight of 1213.36 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethylsulfanyl)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,6S,9S,12R,15S,18S,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 134521993
• Molecular Formula: C56H76F8N4O12S2
• Molecular Weight: 1213.36 g/mol
• Exact Mass: 1212.48
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: C[C@H]1OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@H](Cc2ccc(SC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@H](Cc2ccc(SC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C1=O
• InChI: InChI=1S/C56H76F8N4O12S2/c1-31-43(69)65(13)39(29-53(9,10)57)49(75)79-42(26-34-19-23-36(24-20-34)82-56(62,63)64)46(72)68(16)38(28-52(6,7)8)48(74)78-32(2)44(70)66(14)40(30-54(11,12)58)50(76)80-41(25-33-17-21-35(22-18-33)81-55(59,60)61)45(71)67(15)37(47(73)77-31)27-51(3,4)5/h17-24,31-32,37-42H,25-30H2,1-16H3/t31-,32-,37+,38+,39+,40+,41+,42+/m1/s1
• InChIKey: KWNLKDHYUDGPAZ-JTCFVEAISA-N
• XLogP: 9.85
• TPSA: 186.44 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.36
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethylsulfanyl)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,6S,9S,12R,15S,18S,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 134521993) is (3S,6S,9S,12R,15S,18S,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethylsulfanyl)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,6S,9S,12R,15S,18S,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethylsulfanyl)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,6S,9S,12R,15S,18S,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is C[C@H]1OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@H](Cc2ccc(SC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@H](Cc2ccc(SC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C1=O.

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

The InChIKey is KWNLKDHYUDGPAZ-JTCFVEAISA-N. The full InChI is InChI=1S/C56H76F8N4O12S2/c1-31-43(69)65(13)39(29-53(9,10)57)49(75)79-42(26-34-19-23-36(24-20-34)82-56(62,63)64)46(72)68(16)38(28-52(6,7)8)48(74)78-32(2)44(70)66(14)40(30-54(11,12)58)50(76)80-41(25-33-17-21-35(22-18-33)81-55(59,60)61)45(71)67(15)37(47(73)77-31)27-51(3,4)5/h17-24,31-32,37-42H,25-30H2,1-16H3/t31-,32-,37+,38+,39+,40+,41+,42+/m1/s1.

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

(3S,6S,9S,12R,15S,18S,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethylsulfanyl)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 1213.36 g/mol, XLogP of 9.85, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethylsulfanyl)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 134521993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).