N'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide

C30H53N3O5S — CID 123722742

IUPACN'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NCCCCC=CCCCCCCCCCC(=O)NS(=O)(=O)C1CCC2CCCCC2CC1
InChIInChI=1S/C30H53N3O5S/c1-31-29(35)30(36)32-24-16-12-10-8-6-4-2-3-5-7-9-11-13-19-28(34)33-39(37,38)27-22-20-25-17-14-15-18-26(25)21-23-27/h6,8,25-27H,2-5,7,9-24H2,1H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyNOWRAJVDYNHBTB-UHFFFAOYSA-N
MW567.84 g/mol
LogP5.28
Rot. Bonds17

About N'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide

N'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide (PubChem CID 123722742) has the molecular formula C30H53N3O5S and a molecular weight of 567.84 g/mol. Its IUPAC name is N'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide.

Molecular Properties

Compound NameN'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide
PubChem CID123722742
Molecular FormulaC30H53N3O5S
Molecular Weight567.84 g/mol
Exact Mass567.37
IUPAC NameN'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NCCCCC=CCCCCCCCCCC(=O)NS(=O)(=O)C1CCC2CCCCC2CC1
InChIInChI=1S/C30H53N3O5S/c1-31-29(35)30(36)32-24-16-12-10-8-6-4-2-3-5-7-9-11-13-19-28(34)33-39(37,38)27-22-20-25-17-14-15-18-26(25)21-23-27/h6,8,25-27H,2-5,7,9-24H2,1H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyNOWRAJVDYNHBTB-UHFFFAOYSA-N
XLogP5.28
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.84
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide?
The IUPAC name of N'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide (CID 123722742) is N'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide.
What is the SMILES notation for N'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide?
The canonical SMILES for N'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide is CNC(=O)C(=O)NCCCCC=CCCCCCCCCCC(=O)NS(=O)(=O)C1CCC2CCCCC2CC1.
What is the InChIKey of N'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide?
The InChIKey is NOWRAJVDYNHBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O5S/c1-31-29(35)30(36)32-24-16-12-10-8-6-4-2-3-5-7-9-11-13-19-28(34)33-39(37,38)27-22-20-25-17-14-15-18-26(25)21-23-27/h6,8,25-27H,2-5,7,9-24H2,1H3,(H,31,35)(H,32,36)(H,33,34).
What are the key properties of N'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide?
N'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide has a molecular weight of 567.84 g/mol, XLogP of 5.28, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[16-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-ylsulfonylamino)-16-oxohexadec-5-enyl]-N-methyloxamide is sourced from PubChem (CID 123722742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).