(3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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

C54H80N4O12 — CID 170287477

IUPAC(3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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
SMILESCc1ccc(C[C@@H]2OC(=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](Cc3ccc(C)cc3)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@@H](CC(C)C)N(C)C2=O)cc1
InChIInChI=1S/C54H80N4O12/c1-31(2)25-41-51(63)67-37(11)47(59)55(13)44(28-34(7)8)54(66)70-46(30-40-23-19-36(10)20-24-40)50(62)58(16)42(26-32(3)4)52(64)68-38(12)48(60)56(14)43(27-33(5)6)53(65)69-45(49(61)57(41)15)29-39-21-17-35(9)18-22-39/h17-24,31-34,37-38,41-46H,25-30H2,1-16H3/t37-,38-,41+,42+,43+,44+,45-,46-/m0/s1
InChIKeyRXZKEYHOHZPBLF-UZPJTOMJSA-N
MW977.25 g/mol
LogP6.28
Rot. Bonds12

About (3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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

(3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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 170287477) has the molecular formula C54H80N4O12 and a molecular weight of 977.25 g/mol. Its IUPAC name is (3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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(3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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 CID170287477
Molecular FormulaC54H80N4O12
Molecular Weight977.25 g/mol
Exact Mass976.58
IUPAC Name(3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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
SMILESCc1ccc(C[C@@H]2OC(=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](Cc3ccc(C)cc3)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@@H](CC(C)C)N(C)C2=O)cc1
InChIInChI=1S/C54H80N4O12/c1-31(2)25-41-51(63)67-37(11)47(59)55(13)44(28-34(7)8)54(66)70-46(30-40-23-19-36(10)20-24-40)50(62)58(16)42(26-32(3)4)52(64)68-38(12)48(60)56(14)43(27-33(5)6)53(65)69-45(49(61)57(41)15)29-39-21-17-35(9)18-22-39/h17-24,31-34,37-38,41-46H,25-30H2,1-16H3/t37-,38-,41+,42+,43+,44+,45-,46-/m0/s1
InChIKeyRXZKEYHOHZPBLF-UZPJTOMJSA-N
XLogP6.28
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.25
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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 (3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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 (3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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 170287477) is (3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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 (3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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 (3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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 Cc1ccc(C[C@@H]2OC(=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](Cc3ccc(C)cc3)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@@H](CC(C)C)N(C)C2=O)cc1.
What is the InChIKey of (3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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 RXZKEYHOHZPBLF-UZPJTOMJSA-N. The full InChI is InChI=1S/C54H80N4O12/c1-31(2)25-41-51(63)67-37(11)47(59)55(13)44(28-34(7)8)54(66)70-46(30-40-23-19-36(10)20-24-40)50(62)58(16)42(26-32(3)4)52(64)68-38(12)48(60)56(14)43(27-33(5)6)53(65)69-45(49(61)57(41)15)29-39-21-17-35(9)18-22-39/h17-24,31-34,37-38,41-46H,25-30H2,1-16H3/t37-,38-,41+,42+,43+,44+,45-,46-/m0/s1.
What are the key properties of (3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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?
(3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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 977.25 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,12S,15R,18S,21R,24S)-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-methylphenyl)methyl]-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 170287477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).