(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(4-fluoro-3,5-dimethylpyrazol-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

C58H83FN6O12 — CID 154695989

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(4-fluoro-3,5-dimethylpyrazol-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
SMILESCc1nn(Cc2ccc(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](Cc4ccccc4)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)c(C)c1F
InChIInChI=1S/C58H83FN6O12/c1-33(2)26-44-55(70)74-40(12)52(67)62(14)47(29-36(7)8)58(73)77-49(31-42-22-24-43(25-23-42)32-65-38(10)50(59)37(9)60-65)54(69)64(16)45(27-34(3)4)56(71)75-39(11)51(66)61(13)46(28-35(5)6)57(72)76-48(53(68)63(44)15)30-41-20-18-17-19-21-41/h17-25,33-36,39-40,44-49H,26-32H2,1-16H3/t39-,40-,44+,45+,46+,47+,48-,49-/m1/s1
InChIKeyNEETVGULZGTCOG-GYAQUKNSSA-N
MW1075.33 g/mol
LogP6.67
Rot. Bonds14

About (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(4-fluoro-3,5-dimethylpyrazol-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-[(4-fluoro-3,5-dimethylpyrazol-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 154695989) has the molecular formula C58H83FN6O12 and a molecular weight of 1075.33 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(4-fluoro-3,5-dimethylpyrazol-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-[(4-fluoro-3,5-dimethylpyrazol-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 CID154695989
Molecular FormulaC58H83FN6O12
Molecular Weight1075.33 g/mol
Exact Mass1074.61
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(4-fluoro-3,5-dimethylpyrazol-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
SMILESCc1nn(Cc2ccc(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](Cc4ccccc4)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)c(C)c1F
InChIInChI=1S/C58H83FN6O12/c1-33(2)26-44-55(70)74-40(12)52(67)62(14)47(29-36(7)8)58(73)77-49(31-42-22-24-43(25-23-42)32-65-38(10)50(59)37(9)60-65)54(69)64(16)45(27-34(3)4)56(71)75-39(11)51(66)61(13)46(28-35(5)6)57(72)76-48(53(68)63(44)15)30-41-20-18-17-19-21-41/h17-25,33-36,39-40,44-49H,26-32H2,1-16H3/t39-,40-,44+,45+,46+,47+,48-,49-/m1/s1
InChIKeyNEETVGULZGTCOG-GYAQUKNSSA-N
XLogP6.67
TPSA204.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.33
LogP ≤ 56.67
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-[(4-fluoro-3,5-dimethylpyrazol-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-[(4-fluoro-3,5-dimethylpyrazol-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-[(4-fluoro-3,5-dimethylpyrazol-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 154695989) is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(4-fluoro-3,5-dimethylpyrazol-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-[(4-fluoro-3,5-dimethylpyrazol-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-[(4-fluoro-3,5-dimethylpyrazol-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 Cc1nn(Cc2ccc(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](Cc4ccccc4)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)c(C)c1F.
What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(4-fluoro-3,5-dimethylpyrazol-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 NEETVGULZGTCOG-GYAQUKNSSA-N. The full InChI is InChI=1S/C58H83FN6O12/c1-33(2)26-44-55(70)74-40(12)52(67)62(14)47(29-36(7)8)58(73)77-49(31-42-22-24-43(25-23-42)32-65-38(10)50(59)37(9)60-65)54(69)64(16)45(27-34(3)4)56(71)75-39(11)51(66)61(13)46(28-35(5)6)57(72)76-48(53(68)63(44)15)30-41-20-18-17-19-21-41/h17-25,33-36,39-40,44-49H,26-32H2,1-16H3/t39-,40-,44+,45+,46+,47+,48-,49-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(4-fluoro-3,5-dimethylpyrazol-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-[(4-fluoro-3,5-dimethylpyrazol-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 1075.33 g/mol, XLogP of 6.67, 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-[(4-fluoro-3,5-dimethylpyrazol-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 154695989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).