[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate

C24H32N2O5 — CID 58235513

IUPAC[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)[C@@H](NC(C)=O)C(C)C)C=C[C@@]31CCN(C)C2
InChIInChI=1S/C24H32N2O5/c1-14(2)21(25-15(3)27)23(28)30-17-8-9-24-10-11-26(4)13-16-6-7-18(29-5)22(20(16)24)31-19(24)12-17/h6-9,14,17,19,21H,10-13H2,1-5H3,(H,25,27)/t17-,19-,21-,24-/m0/s1
InChIKeySJTIGJDSTLBYQW-FSJWIPBVSA-N
MW428.53 g/mol
LogP2.56
Rot. Bonds5

About [(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate

[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate (PubChem CID 58235513) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is [(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Name[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate
PubChem CID58235513
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)[C@@H](NC(C)=O)C(C)C)C=C[C@@]31CCN(C)C2
InChIInChI=1S/C24H32N2O5/c1-14(2)21(25-15(3)27)23(28)30-17-8-9-24-10-11-26(4)13-16-6-7-18(29-5)22(20(16)24)31-19(24)12-17/h6-9,14,17,19,21H,10-13H2,1-5H3,(H,25,27)/t17-,19-,21-,24-/m0/s1
InChIKeySJTIGJDSTLBYQW-FSJWIPBVSA-N
XLogP2.56
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate?
The IUPAC name of [(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate (CID 58235513) is [(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate.
What is the SMILES notation for [(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate?
The canonical SMILES for [(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate is COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)[C@@H](NC(C)=O)C(C)C)C=C[C@@]31CCN(C)C2.
What is the InChIKey of [(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate?
The InChIKey is SJTIGJDSTLBYQW-FSJWIPBVSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-14(2)21(25-15(3)27)23(28)30-17-8-9-24-10-11-26(4)13-16-6-7-18(29-5)22(20(16)24)31-19(24)12-17/h6-9,14,17,19,21H,10-13H2,1-5H3,(H,25,27)/t17-,19-,21-,24-/m0/s1.
What are the key properties of [(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate?
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate has a molecular weight of 428.53 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate is sourced from PubChem (CID 58235513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).