N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide

C26H38N2O4 — CID 110147839

IUPACN-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1CC[C@@H]2O[C@@H]3c4ccc(C)cc4OC(C)(C)[C@H]3C[C@@H]2C1
InChIInChI=1S/C26H38N2O4/c1-17-9-10-20-23(14-17)32-26(3,4)21-15-19-16-28(13-11-22(19)31-25(20)21)24(30)8-6-5-7-12-27-18(2)29/h9-10,14,19,21-22,25H,5-8,11-13,15-16H2,1-4H3,(H,27,29)/t19-,21+,22+,25-/m1/s1
InChIKeyKICUUSNFMHVHEZ-TVPUMLRDSA-N
MW442.60 g/mol
LogP4.16
Rot. Bonds6

About N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide

N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide (PubChem CID 110147839) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide.

Molecular Properties

Compound NameN-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide
PubChem CID110147839
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC NameN-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1CC[C@@H]2O[C@@H]3c4ccc(C)cc4OC(C)(C)[C@H]3C[C@@H]2C1
InChIInChI=1S/C26H38N2O4/c1-17-9-10-20-23(14-17)32-26(3,4)21-15-19-16-28(13-11-22(19)31-25(20)21)24(30)8-6-5-7-12-27-18(2)29/h9-10,14,19,21-22,25H,5-8,11-13,15-16H2,1-4H3,(H,27,29)/t19-,21+,22+,25-/m1/s1
InChIKeyKICUUSNFMHVHEZ-TVPUMLRDSA-N
XLogP4.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide?
The IUPAC name of N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide (CID 110147839) is N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide.
What is the SMILES notation for N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide?
The canonical SMILES for N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide is CC(=O)NCCCCCC(=O)N1CC[C@@H]2O[C@@H]3c4ccc(C)cc4OC(C)(C)[C@H]3C[C@@H]2C1.
What is the InChIKey of N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide?
The InChIKey is KICUUSNFMHVHEZ-TVPUMLRDSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-17-9-10-20-23(14-17)32-26(3,4)21-15-19-16-28(13-11-22(19)31-25(20)21)24(30)8-6-5-7-12-27-18(2)29/h9-10,14,19,21-22,25H,5-8,11-13,15-16H2,1-4H3,(H,27,29)/t19-,21+,22+,25-/m1/s1.
What are the key properties of N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide?
N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide has a molecular weight of 442.60 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide is sourced from PubChem (CID 110147839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).