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

C40H68N4O12 — CID 101062244

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,12,16,18,22,24-octamethyl-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](C)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/C40H68N4O12/c1-21(2)17-29-37(49)53-26(10)34(46)42(14)31(19-23(5)6)39(51)55-28(12)36(48)44(16)32(20-24(7)8)40(52)56-27(11)35(47)43(15)30(18-22(3)4)38(50)54-25(9)33(45)41(29)13/h21-32H,17-20H2,1-16H3/t25-,26-,27-,28-,29+,30+,31+,32+/m1/s1
InChIKeyYTZVBUCDOMTKGC-AUQHPUDISA-N
MW797.00 g/mol
LogP3.22
Rot. Bonds8

About (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,12,16,18,22,24-octamethyl-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)-4,6,10,12,16,18,22,24-octamethyl-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 101062244) has the molecular formula C40H68N4O12 and a molecular weight of 797.00 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,12,16,18,22,24-octamethyl-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)-4,6,10,12,16,18,22,24-octamethyl-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 CID101062244
Molecular FormulaC40H68N4O12
Molecular Weight797.00 g/mol
Exact Mass796.48
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,12,16,18,22,24-octamethyl-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](C)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/C40H68N4O12/c1-21(2)17-29-37(49)53-26(10)34(46)42(14)31(19-23(5)6)39(51)55-28(12)36(48)44(16)32(20-24(7)8)40(52)56-27(11)35(47)43(15)30(18-22(3)4)38(50)54-25(9)33(45)41(29)13/h21-32H,17-20H2,1-16H3/t25-,26-,27-,28-,29+,30+,31+,32+/m1/s1
InChIKeyYTZVBUCDOMTKGC-AUQHPUDISA-N
XLogP3.22
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 53.22
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)-4,6,10,12,16,18,22,24-octamethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,12,16,18,22,24-octamethyl-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)-4,6,10,12,16,18,22,24-octamethyl-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 101062244) is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,12,16,18,22,24-octamethyl-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)-4,6,10,12,16,18,22,24-octamethyl-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)-4,6,10,12,16,18,22,24-octamethyl-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](C)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)-4,6,10,12,16,18,22,24-octamethyl-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 YTZVBUCDOMTKGC-AUQHPUDISA-N. The full InChI is InChI=1S/C40H68N4O12/c1-21(2)17-29-37(49)53-26(10)34(46)42(14)31(19-23(5)6)39(51)55-28(12)36(48)44(16)32(20-24(7)8)40(52)56-27(11)35(47)43(15)30(18-22(3)4)38(50)54-25(9)33(45)41(29)13/h21-32H,17-20H2,1-16H3/t25-,26-,27-,28-,29+,30+,31+,32+/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,12,16,18,22,24-octamethyl-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)-4,6,10,12,16,18,22,24-octamethyl-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 797.00 g/mol, XLogP of 3.22, 8 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)-4,6,10,12,16,18,22,24-octamethyl-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 101062244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).