(1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C27H31ClN2O6 — CID 123723132

About (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 123723132) has the molecular formula C27H31ClN2O6 and a molecular weight of 515.01 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 123723132
• Molecular Formula: C27H31ClN2O6
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.19
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccc(Cl)cc4o3)CN2C1=O
• InChI: InChI=1S/C27H31ClN2O6/c1-16-7-5-3-2-4-6-8-17-13-27(17,25(33)34)14-22(31)21-12-19(15-30(21)24(16)32)35-26-29-20-10-9-18(28)11-23(20)36-26/h6,8-11,16-17,19,21H,2-5,7,12-15H2,1H3,(H,33,34)/b8-6-/t16-,17+,19+,21-,27+/m0/s1
• InChIKey: VGOQMHVTTMQEBT-JWTRQWKPSA-N
• XLogP: 5.04
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 123723132) is (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccc(Cl)cc4o3)CN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is VGOQMHVTTMQEBT-JWTRQWKPSA-N. The full InChI is InChI=1S/C27H31ClN2O6/c1-16-7-5-3-2-4-6-8-17-13-27(17,25(33)34)14-22(31)21-12-19(15-30(21)24(16)32)35-26-29-20-10-9-18(28)11-23(20)36-26/h6,8-11,16-17,19,21H,2-5,7,12-15H2,1H3,(H,33,34)/b8-6-/t16-,17+,19+,21-,27+/m0/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 515.01 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 123723132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).