(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C42H51N3O9 — CID 23643015

IUPAC(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C42H51N3O9/c1-7-34-37(46)43(4)32(26-29-21-15-11-16-22-29)41(50)53-36(9-3)39(48)45(6)33(27-30-23-17-12-18-24-30)42(51)54-35(8-2)38(47)44(5)31(40(49)52-34)25-28-19-13-10-14-20-28/h10-24,31-36H,7-9,25-27H2,1-6H3/t31-,32-,33-,34+,35+,36+/m0/s1
InChIKeyFQKAHLJHUHFLAB-FRMKCVIWSA-N
MW741.88 g/mol
LogP4.17
Rot. Bonds9

About (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 23643015) has the molecular formula C42H51N3O9 and a molecular weight of 741.88 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID23643015
Molecular FormulaC42H51N3O9
Molecular Weight741.88 g/mol
Exact Mass741.36
IUPAC Name(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C42H51N3O9/c1-7-34-37(46)43(4)32(26-29-21-15-11-16-22-29)41(50)53-36(9-3)39(48)45(6)33(27-30-23-17-12-18-24-30)42(51)54-35(8-2)38(47)44(5)31(40(49)52-34)25-28-19-13-10-14-20-28/h10-24,31-36H,7-9,25-27H2,1-6H3/t31-,32-,33-,34+,35+,36+/m0/s1
InChIKeyFQKAHLJHUHFLAB-FRMKCVIWSA-N
XLogP4.17
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.88
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 23643015) is (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is FQKAHLJHUHFLAB-FRMKCVIWSA-N. The full InChI is InChI=1S/C42H51N3O9/c1-7-34-37(46)43(4)32(26-29-21-15-11-16-22-29)41(50)53-36(9-3)39(48)45(6)33(27-30-23-17-12-18-24-30)42(51)54-35(8-2)38(47)44(5)31(40(49)52-34)25-28-19-13-10-14-20-28/h10-24,31-36H,7-9,25-27H2,1-6H3/t31-,32-,33-,34+,35+,36+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 741.88 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triethyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 23643015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).