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

C62H91N7O14S — CID 154695994

About (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 154695994) has the molecular formula C62H91N7O14S and a molecular weight of 1190.51 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 154695994
• Molecular Formula: C62H91N7O14S
• Molecular Weight: 1190.51 g/mol
• Exact Mass: 1189.63
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: Cc1nn(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](Cc4ccccc4)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)c(C)c1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C62H91N7O14S/c1-37(2)30-48-59(74)80-44(12)56(71)65(14)51(33-40(7)8)62(77)83-53(35-46-24-26-47(27-25-46)36-69-42(10)54(41(9)63-69)84(78,79)68-28-20-21-29-68)58(73)67(16)49(31-38(3)4)60(75)81-43(11)55(70)64(13)50(32-39(5)6)61(76)82-52(57(72)66(48)15)34-45-22-18-17-19-23-45/h17-19,22-27,37-40,43-44,48-53H,20-21,28-36H2,1-16H3/t43-,44-,48+,49+,50+,51+,52-,53-/m1/s1
• InChIKey: ZYFAPUZGNFZFDE-JAEASONMSA-N
• XLogP: 6.31
• TPSA: 241.64 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.51
LogP ≤ 5	6.31
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)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 154695994) is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is Cc1nn(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](Cc4ccccc4)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)c(C)c1S(=O)(=O)N1CCCC1.

What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The InChIKey is ZYFAPUZGNFZFDE-JAEASONMSA-N. The full InChI is InChI=1S/C62H91N7O14S/c1-37(2)30-48-59(74)80-44(12)56(71)65(14)51(33-40(7)8)62(77)83-53(35-46-24-26-47(27-25-46)36-69-42(10)54(41(9)63-69)84(78,79)68-28-20-21-29-68)58(73)67(16)49(31-38(3)4)60(75)81-43(11)55(70)64(13)50(32-39(5)6)61(76)82-52(57(72)66(48)15)34-45-22-18-17-19-23-45/h17-19,22-27,37-40,43-44,48-53H,20-21,28-36H2,1-16H3/t43-,44-,48+,49+,50+,51+,52-,53-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1190.51 g/mol, XLogP of 6.31, 16 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)-6-benzyl-18-[[4-[(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 154695994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).