(6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone

C60H92F2N4O12 — CID 155282653

About (6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone

(6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone (PubChem CID 155282653) has the molecular formula C60H92F2N4O12 and a molecular weight of 1099.41 g/mol. Its IUPAC name is (6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone.

Molecular Properties

• Compound Name: (6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone
• PubChem CID: 155282653
• Molecular Formula: C60H92F2N4O12
• Molecular Weight: 1099.41 g/mol
• Exact Mass: 1098.67
• IUPAC Name: (6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone
• SMILES: CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(C(C)(C)C)cc2)C(=O)N(C)C(CC(C)(C)F)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(O)O[C@H](Cc2ccc(C(C)(C)C)cc2)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](C)C(=O)N1C
• InChI: InChI=1S/C60H92F2N4O12/c1-35(2)29-43-53(71)77-47(31-39-21-25-41(26-22-39)57(7,8)9)51(69)65(19)46(34-60(15,16)62)56(74)76-38(6)50(68)64(18)44(30-36(3)4)54(72)78-48(32-40-23-27-42(28-24-40)58(10,11)12)52(70)66(20)45(33-59(13,14)61)55(73)75-37(5)49(67)63(43)17/h21-28,35-38,43-48,53,71H,29-34H2,1-20H3/t37-,38-,43+,44+,45?,46+,47-,48-,53?/m1/s1
• InChIKey: JOMQLKWKXCNCQI-GHAWXPNISA-N
• XLogP: 8.24
• TPSA: 189.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.41
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone?

The IUPAC name of (6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone (CID 155282653) is (6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone.

What is the SMILES notation for (6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone?

The canonical SMILES for (6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone is CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(C(C)(C)C)cc2)C(=O)N(C)C(CC(C)(C)F)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(O)O[C@H](Cc2ccc(C(C)(C)C)cc2)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](C)C(=O)N1C.

What is the InChIKey of (6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone?

The InChIKey is JOMQLKWKXCNCQI-GHAWXPNISA-N. The full InChI is InChI=1S/C60H92F2N4O12/c1-35(2)29-43-53(71)77-47(31-39-21-25-41(26-22-39)57(7,8)9)51(69)65(19)46(34-60(15,16)62)56(74)76-38(6)50(68)64(18)44(30-36(3)4)54(72)78-48(32-40-23-27-42(28-24-40)58(10,11)12)52(70)66(20)45(33-59(13,14)61)55(73)75-37(5)49(67)63(43)17/h21-28,35-38,43-48,53,71H,29-34H2,1-20H3/t37-,38-,43+,44+,45?,46+,47-,48-,53?/m1/s1.

What are the key properties of (6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone?

(6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone has a molecular weight of 1099.41 g/mol, XLogP of 8.24, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(2-fluoro-2-methylpropyl)-20-hydroxy-4,10,12,16,22,24-hexamethyl-9,21-bis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,23-heptone is sourced from PubChem (CID 155282653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).