(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-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C62H88N8O16S2 — CID 154696024

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-[(4-methylsulfonylpyrazol-1-yl)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(Cn3cc(S(C)(=O)=O)cn3)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(Cn3cc(S(C)(=O)=O)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C62H88N8O16S2/c1-37(2)25-49-59(75)83-41(9)55(71)65(11)52(28-40(7)8)62(78)86-54(30-44-19-23-46(24-20-44)34-70-36-48(32-64-70)88(16,81)82)58(74)68(14)50(26-38(3)4)60(76)84-42(10)56(72)66(12)51(27-39(5)6)61(77)85-53(57(73)67(49)13)29-43-17-21-45(22-18-43)33-69-35-47(31-63-69)87(15,79)80/h17-24,31-32,35-42,49-54H,25-30,33-34H2,1-16H3/t41-,42-,49+,50+,51+,52+,53-,54-/m1/s1
InChIKeyGWAOVMNBCYXECN-RUBPFBLNSA-N
MW1265.56 g/mol
LogP4.96
Rot. Bonds18

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-[(4-methylsulfonylpyrazol-1-yl)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-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 154696024) has the molecular formula C62H88N8O16S2 and a molecular weight of 1265.56 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-[(4-methylsulfonylpyrazol-1-yl)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-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID154696024
Molecular FormulaC62H88N8O16S2
Molecular Weight1265.56 g/mol
Exact Mass1264.58
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-[(4-methylsulfonylpyrazol-1-yl)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(Cn3cc(S(C)(=O)=O)cn3)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(Cn3cc(S(C)(=O)=O)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C62H88N8O16S2/c1-37(2)25-49-59(75)83-41(9)55(71)65(11)52(28-40(7)8)62(78)86-54(30-44-19-23-46(24-20-44)34-70-36-48(32-64-70)88(16,81)82)58(74)68(14)50(26-38(3)4)60(76)84-42(10)56(72)66(12)51(27-39(5)6)61(77)85-53(57(73)67(49)13)29-43-17-21-45(22-18-43)33-69-35-47(31-63-69)87(15,79)80/h17-24,31-32,35-42,49-54H,25-30,33-34H2,1-16H3/t41-,42-,49+,50+,51+,52+,53-,54-/m1/s1
InChIKeyGWAOVMNBCYXECN-RUBPFBLNSA-N
XLogP4.96
TPSA290.36 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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-[(4-methylsulfonylpyrazol-1-yl)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-[(4-methylsulfonylpyrazol-1-yl)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-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 154696024) 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-[(4-methylsulfonylpyrazol-1-yl)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-[(4-methylsulfonylpyrazol-1-yl)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-[(4-methylsulfonylpyrazol-1-yl)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(Cn3cc(S(C)(=O)=O)cn3)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(Cn3cc(S(C)(=O)=O)cn3)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-[(4-methylsulfonylpyrazol-1-yl)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 GWAOVMNBCYXECN-RUBPFBLNSA-N. The full InChI is InChI=1S/C62H88N8O16S2/c1-37(2)25-49-59(75)83-41(9)55(71)65(11)52(28-40(7)8)62(78)86-54(30-44-19-23-46(24-20-44)34-70-36-48(32-64-70)88(16,81)82)58(74)68(14)50(26-38(3)4)60(76)84-42(10)56(72)66(12)51(27-39(5)6)61(77)85-53(57(73)67(49)13)29-43-17-21-45(22-18-43)33-69-35-47(31-63-69)87(15,79)80/h17-24,31-32,35-42,49-54H,25-30,33-34H2,1-16H3/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-[(4-methylsulfonylpyrazol-1-yl)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-[(4-methylsulfonylpyrazol-1-yl)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 1265.56 g/mol, XLogP of 4.96, 18 rotatable bonds, 0 hydrogen bond donors, and 20 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-[(4-methylsulfonylpyrazol-1-yl)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 154696024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).