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

C56H82N6O12 — CID 155096276

IUPAC(6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)CC1C(=O)O[C@H](Cc2ccccc2)C(O)N(C)C(CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3cccn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C56H82N6O12/c1-34(2)27-43-53(67)71-39(10)50(64)59(12)46(30-37(7)8)56(70)74-48(32-41-21-23-42(24-22-41)33-62-26-18-25-57-62)52(66)61(14)44(28-35(3)4)54(68)72-38(9)49(63)58(11)45(29-36(5)6)55(69)73-47(51(65)60(43)13)31-40-19-16-15-17-20-40/h15-26,34-39,43-48,51,65H,27-33H2,1-14H3/t38-,39-,43?,44+,45?,46+,47-,48-,51?/m1/s1
InChIKeyNRKDMUIBCFUTTE-BDOUATGRSA-N
MW1031.30 g/mol
LogP5.70
Rot. Bonds14

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

(6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone (PubChem CID 155096276) has the molecular formula C56H82N6O12 and a molecular weight of 1031.30 g/mol. Its IUPAC name is (6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone
PubChem CID155096276
Molecular FormulaC56H82N6O12
Molecular Weight1031.30 g/mol
Exact Mass1030.60
IUPAC Name(6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)CC1C(=O)O[C@H](Cc2ccccc2)C(O)N(C)C(CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3cccn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C56H82N6O12/c1-34(2)27-43-53(67)71-39(10)50(64)59(12)46(30-37(7)8)56(70)74-48(32-41-21-23-42(24-22-41)33-62-26-18-25-57-62)52(66)61(14)44(28-35(3)4)54(68)72-38(9)49(63)58(11)45(29-36(5)6)55(69)73-47(51(65)60(43)13)31-40-19-16-15-17-20-40/h15-26,34-39,43-48,51,65H,27-33H2,1-14H3/t38-,39-,43?,44+,45?,46+,47-,48-,51?/m1/s1
InChIKeyNRKDMUIBCFUTTE-BDOUATGRSA-N
XLogP5.70
TPSA207.42 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.30
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone (CID 155096276) is (6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone is CC(C)CC1C(=O)O[C@H](Cc2ccccc2)C(O)N(C)C(CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3cccn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.
What is the InChIKey of (6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone?
The InChIKey is NRKDMUIBCFUTTE-BDOUATGRSA-N. The full InChI is InChI=1S/C56H82N6O12/c1-34(2)27-43-53(67)71-39(10)50(64)59(12)46(30-37(7)8)56(70)74-48(32-41-21-23-42(24-22-41)33-62-26-18-25-57-62)52(66)61(14)44(28-35(3)4)54(68)72-38(9)49(63)58(11)45(29-36(5)6)55(69)73-47(51(65)60(43)13)31-40-19-16-15-17-20-40/h15-26,34-39,43-48,51,65H,27-33H2,1-14H3/t38-,39-,43?,44+,45?,46+,47-,48-,51?/m1/s1.
What are the key properties of (6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone?
(6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone has a molecular weight of 1031.30 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,12R,15S,18R,24R)-24-benzyl-23-hydroxy-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 155096276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).