(3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone

C51H72N4O12 — CID 24939542

IUPAC(3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@H]1C(=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](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)O[C@@H](C)C(=O)N1C
InChIInChI=1S/C51H72N4O12/c1-31(2)26-39-49(61)65-35(8)45(57)53(10)41(28-33(5)6)51(63)67-43(30-37-22-16-13-17-23-37)47(59)55-25-19-18-24-38(55)48(60)64-34(7)44(56)52(9)40(27-32(3)4)50(62)66-42(46(58)54(39)11)29-36-20-14-12-15-21-36/h12-17,20-23,31-35,38-43H,18-19,24-30H2,1-11H3/t34-,35-,38+,39-,40-,41-,42-,43-/m0/s1
InChIKeyPGEBBABDWUYFIZ-WFZIMYCXSA-N
MW933.15 g/mol
LogP5.17
Rot. Bonds10

About (3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone

(3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone (PubChem CID 24939542) has the molecular formula C51H72N4O12 and a molecular weight of 933.15 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone
PubChem CID24939542
Molecular FormulaC51H72N4O12
Molecular Weight933.15 g/mol
Exact Mass932.51
IUPAC Name(3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@H]1C(=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](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)O[C@@H](C)C(=O)N1C
InChIInChI=1S/C51H72N4O12/c1-31(2)26-39-49(61)65-35(8)45(57)53(10)41(28-33(5)6)51(63)67-43(30-37-22-16-13-17-23-37)47(59)55-25-19-18-24-38(55)48(60)64-34(7)44(56)52(9)40(27-32(3)4)50(62)66-42(46(58)54(39)11)29-36-20-14-12-15-21-36/h12-17,20-23,31-35,38-43H,18-19,24-30H2,1-11H3/t34-,35-,38+,39-,40-,41-,42-,43-/m0/s1
InChIKeyPGEBBABDWUYFIZ-WFZIMYCXSA-N
XLogP5.17
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.15
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-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,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone?
The IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone (CID 24939542) is (3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone.
What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone?
The canonical SMILES for (3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone is CC(C)C[C@H]1C(=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](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)O[C@@H](C)C(=O)N1C.
What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is PGEBBABDWUYFIZ-WFZIMYCXSA-N. The full InChI is InChI=1S/C51H72N4O12/c1-31(2)26-39-49(61)65-35(8)45(57)53(10)41(28-33(5)6)51(63)67-43(30-37-22-16-13-17-23-37)47(59)55-25-19-18-24-38(55)48(60)64-34(7)44(56)52(9)40(27-32(3)4)50(62)66-42(46(58)54(39)11)29-36-20-14-12-15-21-36/h12-17,20-23,31-35,38-43H,18-19,24-30H2,1-11H3/t34-,35-,38+,39-,40-,41-,42-,43-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone?
(3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 933.15 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 24939542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).