(3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-15-[(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

C45H56FN3O9 — CID 23643108

IUPAC(3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-15-[(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](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C45H56FN3O9/c1-27(2)37-40(50)47(7)35(25-31-19-14-11-15-20-31)44(54)57-39(29(5)6)42(52)49(9)36(26-32-21-16-22-33(46)23-32)45(55)58-38(28(3)4)41(51)48(8)34(43(53)56-37)24-30-17-12-10-13-18-30/h10-23,27-29,34-39H,24-26H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
InChIKeyLYTHJDUGMRHBHN-FFCOJMSVSA-N
MW801.95 g/mol
LogP5.05
Rot. Bonds9

About (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-15-[(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-dibenzyl-15-[(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 23643108) has the molecular formula C45H56FN3O9 and a molecular weight of 801.95 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-15-[(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-dibenzyl-15-[(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 CID23643108
Molecular FormulaC45H56FN3O9
Molecular Weight801.95 g/mol
Exact Mass801.40
IUPAC Name(3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-15-[(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](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C45H56FN3O9/c1-27(2)37-40(50)47(7)35(25-31-19-14-11-15-20-31)44(54)57-39(29(5)6)42(52)49(9)36(26-32-21-16-22-33(46)23-32)45(55)58-38(28(3)4)41(51)48(8)34(43(53)56-37)24-30-17-12-10-13-18-30/h10-23,27-29,34-39H,24-26H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
InChIKeyLYTHJDUGMRHBHN-FFCOJMSVSA-N
XLogP5.05
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.95
LogP ≤ 55.05
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-15-[(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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-15-[(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-dibenzyl-15-[(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 23643108) is (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-15-[(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-dibenzyl-15-[(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-dibenzyl-15-[(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](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-15-[(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 LYTHJDUGMRHBHN-FFCOJMSVSA-N. The full InChI is InChI=1S/C45H56FN3O9/c1-27(2)37-40(50)47(7)35(25-31-19-14-11-15-20-31)44(54)57-39(29(5)6)42(52)49(9)36(26-32-21-16-22-33(46)23-32)45(55)58-38(28(3)4)41(51)48(8)34(43(53)56-37)24-30-17-12-10-13-18-30/h10-23,27-29,34-39H,24-26H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-15-[(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-dibenzyl-15-[(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 801.95 g/mol, XLogP of 5.05, 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-dibenzyl-15-[(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 23643108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).