(2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid

About (2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid

(2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (PubChem CID 159037341) has the molecular formula C28H37NO7S and a molecular weight of 531.67 g/mol. Its IUPAC name is (2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid.

Molecular Properties

Compound Name	(2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
PubChem CID	159037341
Molecular Formula	C28H37NO7S
Molecular Weight	531.67 g/mol
Exact Mass	531.23
IUPAC Name	(2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
SMILES	COc1cc2c(cc1OCCCCCCCS(C)(=O)=O)[C@@H]1CCC(C)(C)[C@@H]1n1cc(C(=O)O)c(=O)cc1-2
InChI	InChI=1S/C28H37NO7S/c1-28(2)11-10-18-19-14-25(36-12-8-6-5-7-9-13-37(4,33)34)24(35-3)15-20(19)22-16-23(30)21(27(31)32)17-29(22)26(18)28/h14-18,26H,5-13H2,1-4H3,(H,31,32)/t18-,26+/m0/s1
InChIKey	OKXWIFPRMQMNKT-HFJWLAOPSA-N
XLogP	5.05
TPSA	111.90 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

The IUPAC name of (2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (CID 159037341) is (2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid.

What is the SMILES notation for (2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

The canonical SMILES for (2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid is COc1cc2c(cc1OCCCCCCCS(C)(=O)=O)[C@@H]1CCC(C)(C)[C@@H]1n1cc(C(=O)O)c(=O)cc1-2.

What is the InChIKey of (2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

The InChIKey is OKXWIFPRMQMNKT-HFJWLAOPSA-N. The full InChI is InChI=1S/C28H37NO7S/c1-28(2)11-10-18-19-14-25(36-12-8-6-5-7-9-13-37(4,33)34)24(35-3)15-20(19)22-16-23(30)21(27(31)32)17-29(22)26(18)28/h14-18,26H,5-13H2,1-4H3,(H,31,32)/t18-,26+/m0/s1.

What are the key properties of (2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

(2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid has a molecular weight of 531.67 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 159037341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).