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

C41H57N3O9 — CID 3007987

IUPAC(3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10-dimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC1=O
InChIInChI=1S/C41H57N3O9/c1-24(2)21-30-39(48)52-34(26(5)6)37(46)44(10)32(23-29-19-15-12-16-20-29)41(50)53-35(27(7)8)38(47)43(9)31(22-28-17-13-11-14-18-28)40(49)51-33(25(3)4)36(45)42-30/h11-20,24-27,30-35H,21-23H2,1-10H3,(H,42,45)/t30-,31-,32-,33+,34+,35+/m0/s1
InChIKeyNNSMCJXCEMTDJF-DULUVLRMSA-N
MW735.92 g/mol
LogP4.37
Rot. Bonds9

About (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10-dimethyl-15-(2-methylpropyl)-6,12,18-tri(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-dimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 3007987) 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-dimethyl-15-(2-methylpropyl)-6,12,18-tri(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-dimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID3007987
Molecular FormulaC41H57N3O9
Molecular Weight735.92 g/mol
Exact Mass735.41
IUPAC Name(3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10-dimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC1=O
InChIInChI=1S/C41H57N3O9/c1-24(2)21-30-39(48)52-34(26(5)6)37(46)44(10)32(23-29-19-15-12-16-20-29)41(50)53-35(27(7)8)38(47)43(9)31(22-28-17-13-11-14-18-28)40(49)51-33(25(3)4)36(45)42-30/h11-20,24-27,30-35H,21-23H2,1-10H3,(H,42,45)/t30-,31-,32-,33+,34+,35+/m0/s1
InChIKeyNNSMCJXCEMTDJF-DULUVLRMSA-N
XLogP4.37
TPSA148.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
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-dimethyl-15-(2-methylpropyl)-6,12,18-tri(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-dimethyl-15-(2-methylpropyl)-6,12,18-tri(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-dimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 3007987) is (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10-dimethyl-15-(2-methylpropyl)-6,12,18-tri(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-dimethyl-15-(2-methylpropyl)-6,12,18-tri(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-dimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC1=O.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10-dimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is NNSMCJXCEMTDJF-DULUVLRMSA-N. The full InChI is InChI=1S/C41H57N3O9/c1-24(2)21-30-39(48)52-34(26(5)6)37(46)44(10)32(23-29-19-15-12-16-20-29)41(50)53-35(27(7)8)38(47)43(9)31(22-28-17-13-11-14-18-28)40(49)51-33(25(3)4)36(45)42-30/h11-20,24-27,30-35H,21-23H2,1-10H3,(H,42,45)/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-dimethyl-15-(2-methylpropyl)-6,12,18-tri(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-dimethyl-15-(2-methylpropyl)-6,12,18-tri(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 4.37, 9 rotatable bonds, 1 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-dimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 3007987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).