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

C61H84N8O12 — CID 155096366

IUPAC(3S,6R,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)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](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2cccc(Cn3cccn3)c2)C(=O)N(C)C(CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CCC(C)C)C(=O)O[C@H](Cc2cccc(Cn3cccn3)c2)C(=O)N1C
InChIInChI=1S/C61H84N8O12/c1-38(2)23-24-48-58(74)80-52(34-44-19-15-21-46(32-44)36-68-27-17-25-62-68)56(72)66(13)50(30-40(5)6)60(76)79-43(10)55(71)65(12)51(31-41(7)8)61(77)81-53(35-45-20-16-22-47(33-45)37-69-28-18-26-63-69)57(73)67(14)49(29-39(3)4)59(75)78-42(9)54(70)64(48)11/h15-22,25-28,30,32-33,38-39,41-43,48-53H,23-24,29,31,34-37H2,1-14H3/t42-,43-,48+,49?,50+,51+,52-,53-/m1/s1
InChIKeyLSHNIPQKNHLYCX-NFOVUXJOSA-N
MW1121.39 g/mol
LogP6.46
Rot. Bonds16

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

(3S,6R,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 155096366) has the molecular formula C61H84N8O12 and a molecular weight of 1121.39 g/mol. Its IUPAC name is (3S,6R,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)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,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID155096366
Molecular FormulaC61H84N8O12
Molecular Weight1121.39 g/mol
Exact Mass1120.62
IUPAC Name(3S,6R,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)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](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2cccc(Cn3cccn3)c2)C(=O)N(C)C(CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CCC(C)C)C(=O)O[C@H](Cc2cccc(Cn3cccn3)c2)C(=O)N1C
InChIInChI=1S/C61H84N8O12/c1-38(2)23-24-48-58(74)80-52(34-44-19-15-21-46(32-44)36-68-27-17-25-62-68)56(72)66(13)50(30-40(5)6)60(76)79-43(10)55(71)65(12)51(31-41(7)8)61(77)81-53(35-45-20-16-22-47(33-45)37-69-28-18-26-63-69)57(73)67(14)49(29-39(3)4)59(75)78-42(9)54(70)64(48)11/h15-22,25-28,30,32-33,38-39,41-43,48-53H,23-24,29,31,34-37H2,1-14H3/t42-,43-,48+,49?,50+,51+,52-,53-/m1/s1
InChIKeyLSHNIPQKNHLYCX-NFOVUXJOSA-N
XLogP6.46
TPSA222.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.39
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,6R,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-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,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)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,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 155096366) is (3S,6R,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)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,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)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,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)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](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2cccc(Cn3cccn3)c2)C(=O)N(C)C(CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CCC(C)C)C(=O)O[C@H](Cc2cccc(Cn3cccn3)c2)C(=O)N1C.
What is the InChIKey of (3S,6R,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is LSHNIPQKNHLYCX-NFOVUXJOSA-N. The full InChI is InChI=1S/C61H84N8O12/c1-38(2)23-24-48-58(74)80-52(34-44-19-15-21-46(32-44)36-68-27-17-25-62-68)56(72)66(13)50(30-40(5)6)60(76)79-43(10)55(71)65(12)51(31-41(7)8)61(77)81-53(35-45-20-16-22-47(33-45)37-69-28-18-26-63-69)57(73)67(14)49(29-39(3)4)59(75)78-42(9)54(70)64(48)11/h15-22,25-28,30,32-33,38-39,41-43,48-53H,23-24,29,31,34-37H2,1-14H3/t42-,43-,48+,49?,50+,51+,52-,53-/m1/s1.
What are the key properties of (3S,6R,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
(3S,6R,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)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 1121.39 g/mol, XLogP of 6.46, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-21-(2-methylprop-1-enyl)-9,15-bis(2-methylpropyl)-12,24-bis[[3-(pyrazol-1-ylmethyl)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 155096366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).