(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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

C72H100N8O12 — CID 154696415

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cc(C#CC(C)(C)C)cn3)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(Cn3cc(C#CC(C)(C)C)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C72H100N8O12/c1-45(2)33-57-67(85)89-49(9)63(81)75(17)60(36-48(7)8)70(88)92-62(38-52-23-27-54(28-24-52)42-80-44-56(40-74-80)30-32-72(14,15)16)66(84)78(20)58(34-46(3)4)68(86)90-50(10)64(82)76(18)59(35-47(5)6)69(87)91-61(65(83)77(57)19)37-51-21-25-53(26-22-51)41-79-43-55(39-73-79)29-31-71(11,12)13/h21-28,39-40,43-50,57-62H,33-38,41-42H2,1-20H3/t49-,50-,57+,58+,59+,60+,61-,62-/m1/s1
InChIKeyFTDOAAPRSPGDPG-OVZGOERXSA-N
MW1269.64 g/mol
LogP8.95
Rot. Bonds16

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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 154696415) has the molecular formula C72H100N8O12 and a molecular weight of 1269.64 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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 CID154696415
Molecular FormulaC72H100N8O12
Molecular Weight1269.64 g/mol
Exact Mass1268.75
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cc(C#CC(C)(C)C)cn3)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(Cn3cc(C#CC(C)(C)C)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C72H100N8O12/c1-45(2)33-57-67(85)89-49(9)63(81)75(17)60(36-48(7)8)70(88)92-62(38-52-23-27-54(28-24-52)42-80-44-56(40-74-80)30-32-72(14,15)16)66(84)78(20)58(34-46(3)4)68(86)90-50(10)64(82)76(18)59(35-47(5)6)69(87)91-61(65(83)77(57)19)37-51-21-25-53(26-22-51)41-79-43-55(39-73-79)29-31-71(11,12)13/h21-28,39-40,43-50,57-62H,33-38,41-42H2,1-20H3/t49-,50-,57+,58+,59+,60+,61-,62-/m1/s1
InChIKeyFTDOAAPRSPGDPG-OVZGOERXSA-N
XLogP8.95
TPSA222.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.64
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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 154696415) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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 CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cc(C#CC(C)(C)C)cn3)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(Cn3cc(C#CC(C)(C)C)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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 FTDOAAPRSPGDPG-OVZGOERXSA-N. The full InChI is InChI=1S/C72H100N8O12/c1-45(2)33-57-67(85)89-49(9)63(81)75(17)60(36-48(7)8)70(88)92-62(38-52-23-27-54(28-24-52)42-80-44-56(40-74-80)30-32-72(14,15)16)66(84)78(20)58(34-46(3)4)68(86)90-50(10)64(82)76(18)59(35-47(5)6)69(87)91-61(65(83)77(57)19)37-51-21-25-53(26-22-51)41-79-43-55(39-73-79)29-31-71(11,12)13/h21-28,39-40,43-50,57-62H,33-38,41-42H2,1-20H3/t49-,50-,57+,58+,59+,60+,61-,62-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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 1269.64 g/mol, XLogP of 8.95, 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)-6,18-bis[[4-[[4-(3,3-dimethylbut-1-ynyl)pyrazol-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 154696415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).