(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(cyclooctylmethyl)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

C70H108N4O12 — CID 155096375

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(cyclooctylmethyl)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(CC3CCCCCCC3)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(CC3CCCCCCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C70H108N4O12/c1-45(2)37-57-67(79)83-49(9)63(75)71(11)60(40-48(7)8)70(82)86-62(44-56-35-31-54(32-36-56)42-52-27-23-19-16-20-24-28-52)66(78)74(14)58(38-46(3)4)68(80)84-50(10)64(76)72(12)59(39-47(5)6)69(81)85-61(65(77)73(57)13)43-55-33-29-53(30-34-55)41-51-25-21-17-15-18-22-26-51/h29-36,45-52,57-62H,15-28,37-44H2,1-14H3/t49-,50-,57+,58+,59+,60+,61-,62-/m1/s1
InChIKeyNSOANPPUIIFPRI-OVZGOERXSA-N
MW1197.65 g/mol
LogP11.47
Rot. Bonds16

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(cyclooctylmethyl)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-(cyclooctylmethyl)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 155096375) has the molecular formula C70H108N4O12 and a molecular weight of 1197.65 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(cyclooctylmethyl)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-(cyclooctylmethyl)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 CID155096375
Molecular FormulaC70H108N4O12
Molecular Weight1197.65 g/mol
Exact Mass1196.80
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(cyclooctylmethyl)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(CC3CCCCCCC3)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(CC3CCCCCCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C70H108N4O12/c1-45(2)37-57-67(79)83-49(9)63(75)71(11)60(40-48(7)8)70(82)86-62(44-56-35-31-54(32-36-56)42-52-27-23-19-16-20-24-28-52)66(78)74(14)58(38-46(3)4)68(80)84-50(10)64(76)72(12)59(39-47(5)6)69(81)85-61(65(77)73(57)13)43-55-33-29-53(30-34-55)41-51-25-21-17-15-18-22-26-51/h29-36,45-52,57-62H,15-28,37-44H2,1-14H3/t49-,50-,57+,58+,59+,60+,61-,62-/m1/s1
InChIKeyNSOANPPUIIFPRI-OVZGOERXSA-N
XLogP11.47
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.65
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(cyclooctylmethyl)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-(cyclooctylmethyl)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-(cyclooctylmethyl)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 155096375) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(cyclooctylmethyl)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-(cyclooctylmethyl)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-(cyclooctylmethyl)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(CC3CCCCCCC3)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(CC3CCCCCCC3)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-(cyclooctylmethyl)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 NSOANPPUIIFPRI-OVZGOERXSA-N. The full InChI is InChI=1S/C70H108N4O12/c1-45(2)37-57-67(79)83-49(9)63(75)71(11)60(40-48(7)8)70(82)86-62(44-56-35-31-54(32-36-56)42-52-27-23-19-16-20-24-28-52)66(78)74(14)58(38-46(3)4)68(80)84-50(10)64(76)72(12)59(39-47(5)6)69(81)85-61(65(77)73(57)13)43-55-33-29-53(30-34-55)41-51-25-21-17-15-18-22-26-51/h29-36,45-52,57-62H,15-28,37-44H2,1-14H3/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-(cyclooctylmethyl)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-(cyclooctylmethyl)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 1197.65 g/mol, XLogP of 11.47, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(cyclooctylmethyl)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 155096375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).