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

C64H84F2N6O12 — CID 155600240

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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(Cc3cncc(F)c3)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](Cc2ccc(Cc3cncc(F)c3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C64H84F2N6O12/c1-37(2)23-51-61(77)81-41(9)57(73)69(11)54(26-40(7)8)64(80)84-56(32-46-21-17-44(18-22-46)28-48-30-50(66)36-68-34-48)60(76)72(14)52(24-38(3)4)62(78)82-42(10)58(74)70(12)53(25-39(5)6)63(79)83-55(59(75)71(51)13)31-45-19-15-43(16-20-45)27-47-29-49(65)35-67-33-47/h15-22,29-30,33-42,51-56H,23-28,31-32H2,1-14H3/t41-,42-,51+,52+,53+,54+,55-,56-/m1/s1
InChIKeyPUJSYQVRQFFZHB-QVATUXAQSA-N
MW1167.40 g/mol
LogP7.91
Rot. Bonds16

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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 155600240) has the molecular formula C64H84F2N6O12 and a molecular weight of 1167.40 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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 CID155600240
Molecular FormulaC64H84F2N6O12
Molecular Weight1167.40 g/mol
Exact Mass1166.61
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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(Cc3cncc(F)c3)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](Cc2ccc(Cc3cncc(F)c3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C64H84F2N6O12/c1-37(2)23-51-61(77)81-41(9)57(73)69(11)54(26-40(7)8)64(80)84-56(32-46-21-17-44(18-22-46)28-48-30-50(66)36-68-34-48)60(76)72(14)52(24-38(3)4)62(78)82-42(10)58(74)70(12)53(25-39(5)6)63(79)83-55(59(75)71(51)13)31-45-19-15-43(16-20-45)27-47-29-49(65)35-67-33-47/h15-22,29-30,33-42,51-56H,23-28,31-32H2,1-14H3/t41-,42-,51+,52+,53+,54+,55-,56-/m1/s1
InChIKeyPUJSYQVRQFFZHB-QVATUXAQSA-N
XLogP7.91
TPSA212.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.40
LogP ≤ 57.91
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)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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

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)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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 155600240) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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(Cc3cncc(F)c3)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](Cc2ccc(Cc3cncc(F)c3)cc2)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)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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 PUJSYQVRQFFZHB-QVATUXAQSA-N. The full InChI is InChI=1S/C64H84F2N6O12/c1-37(2)23-51-61(77)81-41(9)57(73)69(11)54(26-40(7)8)64(80)84-56(32-46-21-17-44(18-22-46)28-48-30-50(66)36-68-34-48)60(76)72(14)52(24-38(3)4)62(78)82-42(10)58(74)70(12)53(25-39(5)6)63(79)83-55(59(75)71(51)13)31-45-19-15-43(16-20-45)27-47-29-49(65)35-67-33-47/h15-22,29-30,33-42,51-56H,23-28,31-32H2,1-14H3/t41-,42-,51+,52+,53+,54+,55-,56-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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 1167.40 g/mol, XLogP of 7.91, 16 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)-6,18-bis[[4-[(5-fluoro-3-pyridinyl)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 155600240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).