(3S,6R,9S,12R,15S,18R)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C45H54F3N3O9 — CID 23643109

IUPAC(3S,6R,9S,12R,15S,18R)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-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@H]1OC(=O)[C@H](Cc2cccc(F)c2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2cccc(F)c2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2cccc(F)c2)N(C)C1=O
InChIInChI=1S/C45H54F3N3O9/c1-25(2)37-40(52)49(7)35(23-29-14-11-17-32(47)20-29)44(56)59-39(27(5)6)42(54)51(9)36(24-30-15-12-18-33(48)21-30)45(57)60-38(26(3)4)41(53)50(8)34(43(55)58-37)22-28-13-10-16-31(46)19-28/h10-21,25-27,34-39H,22-24H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
InChIKeyZLBHOQHYWAOFEC-FFCOJMSVSA-N
MW837.93 g/mol
LogP5.33
Rot. Bonds9

About (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-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)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 23643109) has the molecular formula C45H54F3N3O9 and a molecular weight of 837.93 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-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)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID23643109
Molecular FormulaC45H54F3N3O9
Molecular Weight837.93 g/mol
Exact Mass837.38
IUPAC Name(3S,6R,9S,12R,15S,18R)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-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@H]1OC(=O)[C@H](Cc2cccc(F)c2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2cccc(F)c2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2cccc(F)c2)N(C)C1=O
InChIInChI=1S/C45H54F3N3O9/c1-25(2)37-40(52)49(7)35(23-29-14-11-17-32(47)20-29)44(56)59-39(27(5)6)42(54)51(9)36(24-30-15-12-18-33(48)21-30)45(57)60-38(26(3)4)41(53)50(8)34(43(55)58-37)22-28-13-10-16-31(46)19-28/h10-21,25-27,34-39H,22-24H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
InChIKeyZLBHOQHYWAOFEC-FFCOJMSVSA-N
XLogP5.33
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.93
LogP ≤ 55.33
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)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 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)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-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)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 23643109) is (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-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)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-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)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-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@H]1OC(=O)[C@H](Cc2cccc(F)c2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2cccc(F)c2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2cccc(F)c2)N(C)C1=O.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-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 ZLBHOQHYWAOFEC-FFCOJMSVSA-N. The full InChI is InChI=1S/C45H54F3N3O9/c1-25(2)37-40(52)49(7)35(23-29-14-11-17-32(47)20-29)44(56)59-39(27(5)6)42(54)51(9)36(24-30-15-12-18-33(48)21-30)45(57)60-38(26(3)4)41(53)50(8)34(43(55)58-37)22-28-13-10-16-31(46)19-28/h10-21,25-27,34-39H,22-24H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-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)-3,9,15-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-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 837.93 g/mol, XLogP of 5.33, 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-tris[(3-fluorophenyl)methyl]-4,10,16-trimethyl-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 23643109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).