(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C66H84F6N6O12 — CID 155600317

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-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)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)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C66H84F6N6O12/c1-37(2)29-49-61(83)87-41(9)57(79)75(11)52(32-40(7)8)64(86)90-54(36-46-25-21-44(22-26-46)34-48-18-16-28-74-56(48)66(70,71)72)60(82)78(14)50(30-38(3)4)62(84)88-42(10)58(80)76(12)51(31-39(5)6)63(85)89-53(59(81)77(49)13)35-45-23-19-43(20-24-45)33-47-17-15-27-73-55(47)65(67,68)69/h15-28,37-42,49-54H,29-36H2,1-14H3/t41-,42-,49+,50+,51+,52+,53-,54-/m1/s1
InChIKeyHXLQVUQJCAQLJQ-RUBPFBLNSA-N
MW1267.42 g/mol
LogP9.67
Rot. Bonds16

About (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 155600317) has the molecular formula C66H84F6N6O12 and a molecular weight of 1267.42 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID155600317
Molecular FormulaC66H84F6N6O12
Molecular Weight1267.42 g/mol
Exact Mass1266.61
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-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)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)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C66H84F6N6O12/c1-37(2)29-49-61(83)87-41(9)57(79)75(11)52(32-40(7)8)64(86)90-54(36-46-25-21-44(22-26-46)34-48-18-16-28-74-56(48)66(70,71)72)60(82)78(14)50(30-38(3)4)62(84)88-42(10)58(80)76(12)51(31-39(5)6)63(85)89-53(59(81)77(49)13)35-45-23-19-43(20-24-45)33-47-17-15-27-73-55(47)65(67,68)69/h15-28,37-42,49-54H,29-36H2,1-14H3/t41-,42-,49+,50+,51+,52+,53-,54-/m1/s1
InChIKeyHXLQVUQJCAQLJQ-RUBPFBLNSA-N
XLogP9.67
TPSA212.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.42
LogP ≤ 59.67
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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 155600317) is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-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)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)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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is HXLQVUQJCAQLJQ-RUBPFBLNSA-N. The full InChI is InChI=1S/C66H84F6N6O12/c1-37(2)29-49-61(83)87-41(9)57(79)75(11)52(32-40(7)8)64(86)90-54(36-46-25-21-44(22-26-46)34-48-18-16-28-74-56(48)66(70,71)72)60(82)78(14)50(30-38(3)4)62(84)88-42(10)58(80)76(12)51(31-39(5)6)63(85)89-53(59(81)77(49)13)35-45-23-19-43(20-24-45)33-47-17-15-27-73-55(47)65(67,68)69/h15-28,37-42,49-54H,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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1267.42 g/mol, XLogP of 9.67, 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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 155600317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).