(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,18,22,24-heptamethyl-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

C46H72N4O12 — CID 101062243

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,18,22,24-heptamethyl-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](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)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](C)C(=O)N1C
InChIInChI=1S/C46H72N4O12/c1-26(2)21-34-43(55)59-30(9)39(51)47(12)35(22-27(3)4)44(56)60-32(11)41(53)49(14)37(24-29(7)8)46(58)62-38(25-33-19-17-16-18-20-33)42(54)50(15)36(23-28(5)6)45(57)61-31(10)40(52)48(34)13/h16-20,26-32,34-38H,21-25H2,1-15H3/t30-,31-,32-,34+,35+,36+,37+,38-/m1/s1
InChIKeyMKIYOQCNSJBUEG-CRZGXZBZSA-N
MW873.10 g/mol
LogP4.44
Rot. Bonds10

About (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,18,22,24-heptamethyl-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-benzyl-4,10,12,16,18,22,24-heptamethyl-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 101062243) has the molecular formula C46H72N4O12 and a molecular weight of 873.10 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,18,22,24-heptamethyl-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-benzyl-4,10,12,16,18,22,24-heptamethyl-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 CID101062243
Molecular FormulaC46H72N4O12
Molecular Weight873.10 g/mol
Exact Mass872.51
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,18,22,24-heptamethyl-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](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)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](C)C(=O)N1C
InChIInChI=1S/C46H72N4O12/c1-26(2)21-34-43(55)59-30(9)39(51)47(12)35(22-27(3)4)44(56)60-32(11)41(53)49(14)37(24-29(7)8)46(58)62-38(25-33-19-17-16-18-20-33)42(54)50(15)36(23-28(5)6)45(57)61-31(10)40(52)48(34)13/h16-20,26-32,34-38H,21-25H2,1-15H3/t30-,31-,32-,34+,35+,36+,37+,38-/m1/s1
InChIKeyMKIYOQCNSJBUEG-CRZGXZBZSA-N
XLogP4.44
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.10
LogP ≤ 54.44
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-benzyl-4,10,12,16,18,22,24-heptamethyl-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-benzyl-4,10,12,16,18,22,24-heptamethyl-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-benzyl-4,10,12,16,18,22,24-heptamethyl-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 101062243) is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,18,22,24-heptamethyl-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-benzyl-4,10,12,16,18,22,24-heptamethyl-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-benzyl-4,10,12,16,18,22,24-heptamethyl-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](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)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](C)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,18,22,24-heptamethyl-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 MKIYOQCNSJBUEG-CRZGXZBZSA-N. The full InChI is InChI=1S/C46H72N4O12/c1-26(2)21-34-43(55)59-30(9)39(51)47(12)35(22-27(3)4)44(56)60-32(11)41(53)49(14)37(24-29(7)8)46(58)62-38(25-33-19-17-16-18-20-33)42(54)50(15)36(23-28(5)6)45(57)61-31(10)40(52)48(34)13/h16-20,26-32,34-38H,21-25H2,1-15H3/t30-,31-,32-,34+,35+,36+,37+,38-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,18,22,24-heptamethyl-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-benzyl-4,10,12,16,18,22,24-heptamethyl-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 873.10 g/mol, XLogP of 4.44, 10 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-benzyl-4,10,12,16,18,22,24-heptamethyl-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 101062243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).