(1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C27H44N2O7 — CID 59571140

IUPAC(1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESCCCCCCOC(=O)C[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC)CN2C1=O
InChIInChI=1S/C27H44N2O7/c1-3-4-5-11-14-36-23(30)15-19-12-9-7-6-8-10-13-20-17-27(20,26(33)34)28-24(31)22-16-21(35-2)18-29(22)25(19)32/h19-22H,3-18H2,1-2H3,(H,28,31)(H,33,34)/t19-,20-,21-,22+,27-/m1/s1
InChIKeyDCOBNIJPRGFDKU-MCAIBZCSSA-N
MW508.66 g/mol
LogP3.44
Rot. Bonds9

About (1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 59571140) has the molecular formula C27H44N2O7 and a molecular weight of 508.66 g/mol. Its IUPAC name is (1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
PubChem CID59571140
Molecular FormulaC27H44N2O7
Molecular Weight508.66 g/mol
Exact Mass508.31
IUPAC Name(1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESCCCCCCOC(=O)C[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC)CN2C1=O
InChIInChI=1S/C27H44N2O7/c1-3-4-5-11-14-36-23(30)15-19-12-9-7-6-8-10-13-20-17-27(20,26(33)34)28-24(31)22-16-21(35-2)18-29(22)25(19)32/h19-22H,3-18H2,1-2H3,(H,28,31)(H,33,34)/t19-,20-,21-,22+,27-/m1/s1
InChIKeyDCOBNIJPRGFDKU-MCAIBZCSSA-N
XLogP3.44
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The IUPAC name of (1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 59571140) is (1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The canonical SMILES for (1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is CCCCCCOC(=O)C[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC)CN2C1=O.
What is the InChIKey of (1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The InChIKey is DCOBNIJPRGFDKU-MCAIBZCSSA-N. The full InChI is InChI=1S/C27H44N2O7/c1-3-4-5-11-14-36-23(30)15-19-12-9-7-6-8-10-13-20-17-27(20,26(33)34)28-24(31)22-16-21(35-2)18-29(22)25(19)32/h19-22H,3-18H2,1-2H3,(H,28,31)(H,33,34)/t19-,20-,21-,22+,27-/m1/s1.
What are the key properties of (1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
(1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 508.66 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,14R,18R)-14-(2-hexoxy-2-oxoethyl)-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 59571140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).