(2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

C23H27NO5 — CID 130354881

IUPAC(2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCCCCOc1cc2c(cc1C)-c1cc(=O)c(C(=O)O)cn1[C@H]1[C@@H]2COC1(C)C
InChIInChI=1S/C23H27NO5/c1-5-6-7-28-20-9-14-15(8-13(20)2)18-10-19(25)16(22(26)27)11-24(18)21-17(14)12-29-23(21,3)4/h8-11,17,21H,5-7,12H2,1-4H3,(H,26,27)/t17-,21+/m1/s1
InChIKeyMIPWPILHWPNSNO-UTKZUKDTSA-N
MW397.47 g/mol
LogP4.15
Rot. Bonds5

About (2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

(2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (PubChem CID 130354881) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
PubChem CID130354881
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCCCCOc1cc2c(cc1C)-c1cc(=O)c(C(=O)O)cn1[C@H]1[C@@H]2COC1(C)C
InChIInChI=1S/C23H27NO5/c1-5-6-7-28-20-9-14-15(8-13(20)2)18-10-19(25)16(22(26)27)11-24(18)21-17(14)12-29-23(21,3)4/h8-11,17,21H,5-7,12H2,1-4H3,(H,26,27)/t17-,21+/m1/s1
InChIKeyMIPWPILHWPNSNO-UTKZUKDTSA-N
XLogP4.15
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The IUPAC name of (2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (CID 130354881) is (2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.
What is the SMILES notation for (2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The canonical SMILES for (2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is CCCCOc1cc2c(cc1C)-c1cc(=O)c(C(=O)O)cn1[C@H]1[C@@H]2COC1(C)C.
What is the InChIKey of (2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The InChIKey is MIPWPILHWPNSNO-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-6-7-28-20-9-14-15(8-13(20)2)18-10-19(25)16(22(26)27)11-24(18)21-17(14)12-29-23(21,3)4/h8-11,17,21H,5-7,12H2,1-4H3,(H,26,27)/t17-,21+/m1/s1.
What are the key properties of (2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
(2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 130354881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).