(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[2-(difluoromethyl)-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

C66H86F4N6O12 — CID 155600237

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[2-(difluoromethyl)-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(Cc3cccnc3C(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](Cc2ccc(Cc3cccnc3C(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C66H86F4N6O12/c1-37(2)29-49-63(81)85-41(9)59(77)73(11)52(32-40(7)8)66(84)88-54(36-46-25-21-44(22-26-46)34-48-18-16-28-72-56(48)58(69)70)62(80)76(14)50(30-38(3)4)64(82)86-42(10)60(78)74(12)51(31-39(5)6)65(83)87-53(61(79)75(49)13)35-45-23-19-43(20-24-45)33-47-17-15-27-71-55(47)57(67)68/h15-28,37-42,49-54,57-58H,29-36H2,1-14H3/t41-,42-,49+,50+,51+,52+,53-,54-/m1/s1
InChIKeySZBFTGDSHPIREC-RUBPFBLNSA-N
MW1231.44 g/mol
LogP9.51
Rot. Bonds18

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[2-(difluoromethyl)-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-[[2-(difluoromethyl)-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 155600237) has the molecular formula C66H86F4N6O12 and a molecular weight of 1231.44 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[2-(difluoromethyl)-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-[[2-(difluoromethyl)-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 CID155600237
Molecular FormulaC66H86F4N6O12
Molecular Weight1231.44 g/mol
Exact Mass1230.62
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[2-(difluoromethyl)-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(Cc3cccnc3C(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](Cc2ccc(Cc3cccnc3C(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C66H86F4N6O12/c1-37(2)29-49-63(81)85-41(9)59(77)73(11)52(32-40(7)8)66(84)88-54(36-46-25-21-44(22-26-46)34-48-18-16-28-72-56(48)58(69)70)62(80)76(14)50(30-38(3)4)64(82)86-42(10)60(78)74(12)51(31-39(5)6)65(83)87-53(61(79)75(49)13)35-45-23-19-43(20-24-45)33-47-17-15-27-71-55(47)57(67)68/h15-28,37-42,49-54,57-58H,29-36H2,1-14H3/t41-,42-,49+,50+,51+,52+,53-,54-/m1/s1
InChIKeySZBFTGDSHPIREC-RUBPFBLNSA-N
XLogP9.51
TPSA212.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.44
LogP ≤ 59.51
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-[[2-(difluoromethyl)-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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[2-(difluoromethyl)-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-[[2-(difluoromethyl)-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 155600237) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[2-(difluoromethyl)-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-[[2-(difluoromethyl)-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-[[2-(difluoromethyl)-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(Cc3cccnc3C(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](Cc2ccc(Cc3cccnc3C(F)F)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-[[2-(difluoromethyl)-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 SZBFTGDSHPIREC-RUBPFBLNSA-N. The full InChI is InChI=1S/C66H86F4N6O12/c1-37(2)29-49-63(81)85-41(9)59(77)73(11)52(32-40(7)8)66(84)88-54(36-46-25-21-44(22-26-46)34-48-18-16-28-72-56(48)58(69)70)62(80)76(14)50(30-38(3)4)64(82)86-42(10)60(78)74(12)51(31-39(5)6)65(83)87-53(61(79)75(49)13)35-45-23-19-43(20-24-45)33-47-17-15-27-71-55(47)57(67)68/h15-28,37-42,49-54,57-58H,29-36H2,1-14H3/t41-,42-,49+,50+,51+,52+,53-,54-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[2-(difluoromethyl)-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-[[2-(difluoromethyl)-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 1231.44 g/mol, XLogP of 9.51, 18 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-[[2-(difluoromethyl)-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 155600237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).