(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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

C58H78F6N6O12 — CID 154696421

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C58H78F6N6O12/c1-32(2)24-41-53(75)79-37(10)50(72)67(12)44(27-35(7)8)56(78)82-46(29-39-20-22-40(23-21-39)31-70-48(58(62,63)64)30-47(65-70)57(59,60)61)52(74)69(14)42(25-33(3)4)54(76)80-36(9)49(71)66(11)43(26-34(5)6)55(77)81-45(51(73)68(41)13)28-38-18-16-15-17-19-38/h15-23,30,32-37,41-46H,24-29,31H2,1-14H3/t36-,37-,41+,42+,43+,44+,45-,46-/m1/s1
InChIKeyZRXKOUAIZKKNTR-JWYQOCFZSA-N
MW1165.28 g/mol
LogP7.95
Rot. Bonds14

About (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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 154696421) has the molecular formula C58H78F6N6O12 and a molecular weight of 1165.28 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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 CID154696421
Molecular FormulaC58H78F6N6O12
Molecular Weight1165.28 g/mol
Exact Mass1164.56
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C58H78F6N6O12/c1-32(2)24-41-53(75)79-37(10)50(72)67(12)44(27-35(7)8)56(78)82-46(29-39-20-22-40(23-21-39)31-70-48(58(62,63)64)30-47(65-70)57(59,60)61)52(74)69(14)42(25-33(3)4)54(76)80-36(9)49(71)66(11)43(26-34(5)6)55(77)81-45(51(73)68(41)13)28-38-18-16-15-17-19-38/h15-23,30,32-37,41-46H,24-29,31H2,1-14H3/t36-,37-,41+,42+,43+,44+,45-,46-/m1/s1
InChIKeyZRXKOUAIZKKNTR-JWYQOCFZSA-N
XLogP7.95
TPSA204.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.28
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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 154696421) is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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 CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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 ZRXKOUAIZKKNTR-JWYQOCFZSA-N. The full InChI is InChI=1S/C58H78F6N6O12/c1-32(2)24-41-53(75)79-37(10)50(72)67(12)44(27-35(7)8)56(78)82-46(29-39-20-22-40(23-21-39)31-70-48(58(62,63)64)30-47(65-70)57(59,60)61)52(74)69(14)42(25-33(3)4)54(76)80-36(9)49(71)66(11)43(26-34(5)6)55(77)81-45(51(73)68(41)13)28-38-18-16-15-17-19-38/h15-23,30,32-37,41-46H,24-29,31H2,1-14H3/t36-,37-,41+,42+,43+,44+,45-,46-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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 1165.28 g/mol, XLogP of 7.95, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-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 154696421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).