(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[3-[(4-fluoropyrazol-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

C56H79FN6O12 — CID 154696154

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[3-[(4-fluoropyrazol-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](Cc2cccc(Cn3cc(F)cn3)c2)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/C56H79FN6O12/c1-33(2)23-43-53(68)72-38(10)50(65)60(12)46(26-36(7)8)56(71)75-48(29-40-21-18-22-41(27-40)31-63-32-42(57)30-58-63)52(67)62(14)44(24-34(3)4)54(69)73-37(9)49(64)59(11)45(25-35(5)6)55(70)74-47(51(66)61(43)13)28-39-19-16-15-17-20-39/h15-22,27,30,32-38,43-48H,23-26,28-29,31H2,1-14H3/t37-,38-,43+,44+,45+,46+,47-,48-/m1/s1
InChIKeyYRYVZPBACFBDGZ-WOATZTHASA-N
MW1047.28 g/mol
LogP6.05
Rot. Bonds14

About (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[3-[(4-fluoropyrazol-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-[[3-[(4-fluoropyrazol-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 154696154) has the molecular formula C56H79FN6O12 and a molecular weight of 1047.28 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[3-[(4-fluoropyrazol-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-[[3-[(4-fluoropyrazol-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 CID154696154
Molecular FormulaC56H79FN6O12
Molecular Weight1047.28 g/mol
Exact Mass1046.57
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[3-[(4-fluoropyrazol-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](Cc2cccc(Cn3cc(F)cn3)c2)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/C56H79FN6O12/c1-33(2)23-43-53(68)72-38(10)50(65)60(12)46(26-36(7)8)56(71)75-48(29-40-21-18-22-41(27-40)31-63-32-42(57)30-58-63)52(67)62(14)44(24-34(3)4)54(69)73-37(9)49(64)59(11)45(25-35(5)6)55(70)74-47(51(66)61(43)13)28-39-19-16-15-17-20-39/h15-22,27,30,32-38,43-48H,23-26,28-29,31H2,1-14H3/t37-,38-,43+,44+,45+,46+,47-,48-/m1/s1
InChIKeyYRYVZPBACFBDGZ-WOATZTHASA-N
XLogP6.05
TPSA204.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.28
LogP ≤ 56.05
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-[[3-[(4-fluoropyrazol-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-[[3-[(4-fluoropyrazol-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-[[3-[(4-fluoropyrazol-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 154696154) is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[3-[(4-fluoropyrazol-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-[[3-[(4-fluoropyrazol-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-[[3-[(4-fluoropyrazol-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](Cc2cccc(Cn3cc(F)cn3)c2)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-[[3-[(4-fluoropyrazol-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 YRYVZPBACFBDGZ-WOATZTHASA-N. The full InChI is InChI=1S/C56H79FN6O12/c1-33(2)23-43-53(68)72-38(10)50(65)60(12)46(26-36(7)8)56(71)75-48(29-40-21-18-22-41(27-40)31-63-32-42(57)30-58-63)52(67)62(14)44(24-34(3)4)54(69)73-37(9)49(64)59(11)45(25-35(5)6)55(70)74-47(51(66)61(43)13)28-39-19-16-15-17-20-39/h15-22,27,30,32-38,43-48H,23-26,28-29,31H2,1-14H3/t37-,38-,43+,44+,45+,46+,47-,48-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[3-[(4-fluoropyrazol-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-[[3-[(4-fluoropyrazol-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 1047.28 g/mol, XLogP of 6.05, 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-[[3-[(4-fluoropyrazol-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 154696154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).