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

C74H96N8O14 — CID 154696533

IUPAC(3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)CC1C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3nccc3COc3ccccc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3nccc3COc3ccccc3)cc2)C(=O)N1C
InChIInChI=1S/C74H96N8O14/c1-47(2)37-61-71(87)93-51(9)67(83)77(11)64(40-50(7)8)74(90)96-66(42-54-27-31-56(32-28-54)44-82-58(34-36-76-82)46-92-60-23-19-16-20-24-60)70(86)80(14)62(38-48(3)4)72(88)94-52(10)68(84)78(12)63(39-49(5)6)73(89)95-65(69(85)79(61)13)41-53-25-29-55(30-26-53)43-81-57(33-35-75-81)45-91-59-21-17-15-18-22-59/h15-36,47-52,61-66H,37-46H2,1-14H3/t51-,52-,61+,62?,63+,64+,65-,66-/m1/s1
InChIKeyMDUQROXZKJUJBC-VQKKVOQTSA-N
MW1321.62 g/mol
LogP9.31
Rot. Bonds22

About (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-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,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-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 154696533) has the molecular formula C74H96N8O14 and a molecular weight of 1321.62 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-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,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-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 CID154696533
Molecular FormulaC74H96N8O14
Molecular Weight1321.62 g/mol
Exact Mass1320.70
IUPAC Name(3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)CC1C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3nccc3COc3ccccc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3nccc3COc3ccccc3)cc2)C(=O)N1C
InChIInChI=1S/C74H96N8O14/c1-47(2)37-61-71(87)93-51(9)67(83)77(11)64(40-50(7)8)74(90)96-66(42-54-27-31-56(32-28-54)44-82-58(34-36-76-82)46-92-60-23-19-16-20-24-60)70(86)80(14)62(38-48(3)4)72(88)94-52(10)68(84)78(12)63(39-49(5)6)73(89)95-65(69(85)79(61)13)41-53-25-29-55(30-26-53)43-81-57(33-35-75-81)45-91-59-21-17-15-18-22-59/h15-36,47-52,61-66H,37-46H2,1-14H3/t51-,52-,61+,62?,63+,64+,65-,66-/m1/s1
InChIKeyMDUQROXZKJUJBC-VQKKVOQTSA-N
XLogP9.31
TPSA240.54 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.62
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-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,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-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 154696533) is (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-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,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-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,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-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 CC(C)CC1C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3nccc3COc3ccccc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3nccc3COc3ccccc3)cc2)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-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 MDUQROXZKJUJBC-VQKKVOQTSA-N. The full InChI is InChI=1S/C74H96N8O14/c1-47(2)37-61-71(87)93-51(9)67(83)77(11)64(40-50(7)8)74(90)96-66(42-54-27-31-56(32-28-54)44-82-58(34-36-76-82)46-92-60-23-19-16-20-24-60)70(86)80(14)62(38-48(3)4)72(88)94-52(10)68(84)78(12)63(39-49(5)6)73(89)95-65(69(85)79(61)13)41-53-25-29-55(30-26-53)43-81-57(33-35-75-81)45-91-59-21-17-15-18-22-59/h15-36,47-52,61-66H,37-46H2,1-14H3/t51-,52-,61+,62?,63+,64+,65-,66-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-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,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-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 1321.62 g/mol, XLogP of 9.31, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[5-(phenoxymethyl)pyrazol-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 154696533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).