6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione

C48H38F3N3O7 — CID 58741913

IUPAC6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCc1cc2[nH]c3c(c4c(c5c6cc(F)c(F)cc6n(C6OC(CO)C(OCc7ccccc7)C(OCc7ccccc7)C6OCc6ccccc6)c35)C(=O)NC4=O)c2cc1F
InChIInChI=1S/C48H38F3N3O7/c1-25-17-34-29(18-31(25)49)37-39-40(47(57)53-46(39)56)38-30-19-32(50)33(51)20-35(30)54(42(38)41(37)52-34)48-45(60-24-28-15-9-4-10-16-28)44(59-23-27-13-7-3-8-14-27)43(36(21-55)61-48)58-22-26-11-5-2-6-12-26/h2-20,36,43-45,48,52,55H,21-24H2,1H3,(H,53,56,57)
InChIKeyMJHFLLWSYDVSMB-UHFFFAOYSA-N
MW825.84 g/mol
LogP8.68
Rot. Bonds11

About 6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione

6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 58741913) has the molecular formula C48H38F3N3O7 and a molecular weight of 825.84 g/mol. Its IUPAC name is 6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID58741913
Molecular FormulaC48H38F3N3O7
Molecular Weight825.84 g/mol
Exact Mass825.27
IUPAC Name6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCc1cc2[nH]c3c(c4c(c5c6cc(F)c(F)cc6n(C6OC(CO)C(OCc7ccccc7)C(OCc7ccccc7)C6OCc6ccccc6)c35)C(=O)NC4=O)c2cc1F
InChIInChI=1S/C48H38F3N3O7/c1-25-17-34-29(18-31(25)49)37-39-40(47(57)53-46(39)56)38-30-19-32(50)33(51)20-35(30)54(42(38)41(37)52-34)48-45(60-24-28-15-9-4-10-16-28)44(59-23-27-13-7-3-8-14-27)43(36(21-55)61-48)58-22-26-11-5-2-6-12-26/h2-20,36,43-45,48,52,55H,21-24H2,1H3,(H,53,56,57)
InChIKeyMJHFLLWSYDVSMB-UHFFFAOYSA-N
XLogP8.68
TPSA124.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.84
LogP ≤ 58.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione (CID 58741913) is 6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione is Cc1cc2[nH]c3c(c4c(c5c6cc(F)c(F)cc6n(C6OC(CO)C(OCc7ccccc7)C(OCc7ccccc7)C6OCc6ccccc6)c35)C(=O)NC4=O)c2cc1F.
What is the InChIKey of 6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is MJHFLLWSYDVSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38F3N3O7/c1-25-17-34-29(18-31(25)49)37-39-40(47(57)53-46(39)56)38-30-19-32(50)33(51)20-35(30)54(42(38)41(37)52-34)48-45(60-24-28-15-9-4-10-16-28)44(59-23-27-13-7-3-8-14-27)43(36(21-55)61-48)58-22-26-11-5-2-6-12-26/h2-20,36,43-45,48,52,55H,21-24H2,1H3,(H,53,56,57).
What are the key properties of 6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 825.84 g/mol, XLogP of 8.68, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,19-trifluoro-3-[6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-20-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 58741913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).