(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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

C62H90N8O12 — CID 167151080

About (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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 167151080) has the molecular formula C62H90N8O12 and a molecular weight of 1139.45 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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: 167151080
• Molecular Formula: C62H90N8O12
• Molecular Weight: 1139.45 g/mol
• Exact Mass: 1138.67
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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
• SMILES: C=NN(/C=C\C)Cc1cccc(C[C@H]2OC(=O)[C@H](CCC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc3cccc(Cn4cccn4)c3)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C2=O)c1
• InChI: InChI=1S/C62H90N8O12/c1-17-28-69(63-12)37-47-23-18-21-45(33-47)35-53-57(73)67(15)51(31-41(6)7)61(77)80-44(11)56(72)66(14)52(32-42(8)9)62(78)82-54(36-46-22-19-24-48(34-46)38-70-29-20-27-64-70)58(74)68(16)50(30-40(4)5)60(76)79-43(10)55(71)65(13)49(59(75)81-53)26-25-39(2)3/h17-24,27-29,33-34,39-44,49-54H,12,25-26,30-32,35-38H2,1-11,13-16H3/b28-17-/t43-,44-,49+,50+,51+,52+,53-,54-/m1/s1
• InChIKey: SNVYKMLUCCILJE-FKCHWNCKSA-N
• XLogP: 7.25
• TPSA: 219.86 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.45
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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 167151080) is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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 C=NN(/C=C\C)Cc1cccc(C[C@H]2OC(=O)[C@H](CCC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc3cccc(Cn4cccn4)c3)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C2=O)c1.

What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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 SNVYKMLUCCILJE-FKCHWNCKSA-N. The full InChI is InChI=1S/C62H90N8O12/c1-17-28-69(63-12)37-47-23-18-21-45(33-47)35-53-57(73)67(15)51(31-41(6)7)61(77)80-44(11)56(72)66(14)52(32-42(8)9)62(78)82-54(36-46-22-19-24-48(34-46)38-70-29-20-27-64-70)58(74)68(16)50(30-40(4)5)60(76)79-43(10)55(71)65(13)49(59(75)81-53)26-25-39(2)3/h17-24,27-29,33-34,39-44,49-54H,12,25-26,30-32,35-38H2,1-11,13-16H3/b28-17-/t43-,44-,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-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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 1139.45 g/mol, XLogP of 7.25, 19 rotatable bonds, 0 hydrogen bond donors, and 16 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-(3-methylbutyl)-24-[[3-[[(methylideneamino)-[(Z)-prop-1-enyl]amino]methyl]phenyl]methyl]-9,15,21-tris(2-methylpropyl)-12-[[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 167151080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).