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

C41H57N3O9 — CID 54768788

IUPAC(3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N1C
InChIInChI=1S/C41H57N3O9/c1-24(2)32-41(50)53-34(26(5)6)37(46)43(10)30(22-28-18-14-12-15-19-28)39(48)51-33(25(3)4)36(45)42(9)31(23-29-20-16-13-17-21-29)40(49)52-35(27(7)8)38(47)44(32)11/h12-21,24-27,30-35H,22-23H2,1-11H3/t30-,31-,32-,33+,34+,35+/m0/s1
InChIKeyDUOXILOCBMQICJ-DULUVLRMSA-N
MW735.92 g/mol
LogP4.33
Rot. Bonds8

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

(3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 54768788) has the molecular formula C41H57N3O9 and a molecular weight of 735.92 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-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-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID54768788
Molecular FormulaC41H57N3O9
Molecular Weight735.92 g/mol
Exact Mass735.41
IUPAC Name(3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N1C
InChIInChI=1S/C41H57N3O9/c1-24(2)32-41(50)53-34(26(5)6)37(46)43(10)30(22-28-18-14-12-15-19-28)39(48)51-33(25(3)4)36(45)42(9)31(23-29-20-16-13-17-21-29)40(49)52-35(27(7)8)38(47)44(32)11/h12-21,24-27,30-35H,22-23H2,1-11H3/t30-,31-,32-,33+,34+,35+/m0/s1
InChIKeyDUOXILOCBMQICJ-DULUVLRMSA-N
XLogP4.33
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.92
LogP ≤ 54.33
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-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-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-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-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-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 54768788) is (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-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-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-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-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is DUOXILOCBMQICJ-DULUVLRMSA-N. The full InChI is InChI=1S/C41H57N3O9/c1-24(2)32-41(50)53-34(26(5)6)37(46)43(10)30(22-28-18-14-12-15-19-28)39(48)51-33(25(3)4)36(45)42(9)31(23-29-20-16-13-17-21-29)40(49)52-35(27(7)8)38(47)44(32)11/h12-21,24-27,30-35H,22-23H2,1-11H3/t30-,31-,32-,33+,34+,35+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 735.92 g/mol, XLogP of 4.33, 8 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-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 54768788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).