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

C67H90N8O12 — CID 154696018

About (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-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-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-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 154696018) has the molecular formula C67H90N8O12 and a molecular weight of 1199.50 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-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-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-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-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: 154696018
• Molecular Formula: C67H90N8O12
• Molecular Weight: 1199.50 g/mol
• Exact Mass: 1198.67
• 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-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: Cc1cnn(Cc2ccc(C[C@H]3OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(Cn5ccc(-c6ccccc6)n5)cc4)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C3=O)cc2)c1
• InChI: InChI=1S/C67H90N8O12/c1-41(2)31-54-64(80)84-47(11)61(77)71(13)57(34-44(7)8)67(83)87-59(36-49-23-27-51(28-24-49)40-75-38-45(9)37-68-75)63(79)73(15)55(32-42(3)4)65(81)85-46(10)60(76)70(12)56(33-43(5)6)66(82)86-58(62(78)72(54)14)35-48-21-25-50(26-22-48)39-74-30-29-53(69-74)52-19-17-16-18-20-52/h16-30,37-38,41-44,46-47,54-59H,31-36,39-40H2,1-15H3/t46-,47-,54+,55+,56+,57+,58-,59-/m1/s1
• InChIKey: KZONJILTGRHHSO-CFXMYYPHSA-N
• XLogP: 8.13
• TPSA: 222.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.50
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-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-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-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 154696018) is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-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-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-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-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-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 Cc1cnn(Cc2ccc(C[C@H]3OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(Cn5ccc(-c6ccccc6)n5)cc4)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C3=O)cc2)c1.

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-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-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 KZONJILTGRHHSO-CFXMYYPHSA-N. The full InChI is InChI=1S/C67H90N8O12/c1-41(2)31-54-64(80)84-47(11)61(77)71(13)57(34-44(7)8)67(83)87-59(36-49-23-27-51(28-24-49)40-75-38-45(9)37-68-75)63(79)73(15)55(32-42(3)4)65(81)85-46(10)60(76)70(12)56(33-43(5)6)66(82)86-58(62(78)72(54)14)35-48-21-25-50(26-22-48)39-74-30-29-53(69-74)52-19-17-16-18-20-52/h16-30,37-38,41-44,46-47,54-59H,31-36,39-40H2,1-15H3/t46-,47-,54+,55+,56+,57+,58-,59-/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-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-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-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-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 1199.50 g/mol, XLogP of 8.13, 17 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-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[(3-phenylpyrazol-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 154696018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).