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

C45H55F2N3O9 — CID 23643016

IUPAC(3S,6R,9S,12R,15S,18R)-3-benzyl-9,15-bis[(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](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C45H55F2N3O9/c1-26(2)37-40(51)48(7)34(23-29-15-11-10-12-16-29)43(54)57-38(27(3)4)41(52)49(8)36(25-31-18-14-20-33(47)22-31)45(56)59-39(28(5)6)42(53)50(9)35(44(55)58-37)24-30-17-13-19-32(46)21-30/h10-22,26-28,34-39H,23-25H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
InChIKeyVCZJOWAXHHLWIR-FFCOJMSVSA-N
MW819.94 g/mol
LogP5.19
Rot. Bonds9

About (3S,6R,9S,12R,15S,18R)-3-benzyl-9,15-bis[(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-benzyl-9,15-bis[(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 23643016) has the molecular formula C45H55F2N3O9 and a molecular weight of 819.94 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3-benzyl-9,15-bis[(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-benzyl-9,15-bis[(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 CID23643016
Molecular FormulaC45H55F2N3O9
Molecular Weight819.94 g/mol
Exact Mass819.39
IUPAC Name(3S,6R,9S,12R,15S,18R)-3-benzyl-9,15-bis[(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](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C45H55F2N3O9/c1-26(2)37-40(51)48(7)34(23-29-15-11-10-12-16-29)43(54)57-38(27(3)4)41(52)49(8)36(25-31-18-14-20-33(47)22-31)45(56)59-39(28(5)6)42(53)50(9)35(44(55)58-37)24-30-17-13-19-32(46)21-30/h10-22,26-28,34-39H,23-25H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
InChIKeyVCZJOWAXHHLWIR-FFCOJMSVSA-N
XLogP5.19
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.94
LogP ≤ 55.19
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-benzyl-9,15-bis[(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-benzyl-9,15-bis[(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-benzyl-9,15-bis[(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 23643016) is (3S,6R,9S,12R,15S,18R)-3-benzyl-9,15-bis[(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-benzyl-9,15-bis[(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-benzyl-9,15-bis[(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](Cc2ccccc2)N(C)C1=O.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-3-benzyl-9,15-bis[(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 VCZJOWAXHHLWIR-FFCOJMSVSA-N. The full InChI is InChI=1S/C45H55F2N3O9/c1-26(2)37-40(51)48(7)34(23-29-15-11-10-12-16-29)43(54)57-38(27(3)4)41(52)49(8)36(25-31-18-14-20-33(47)22-31)45(56)59-39(28(5)6)42(53)50(9)35(44(55)58-37)24-30-17-13-19-32(46)21-30/h10-22,26-28,34-39H,23-25H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-3-benzyl-9,15-bis[(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-benzyl-9,15-bis[(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 819.94 g/mol, XLogP of 5.19, 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-benzyl-9,15-bis[(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 23643016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).