[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate

C29H33NO5 — CID 177403275

IUPAC[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate
SMILESC=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H](C2=O)[C@]3(C[C@H]5[C@H]67)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H33NO5/c1-14-16-11-17-24-28-9-5-8-27(2)13-30(24)18(22(27)28)12-29(17,23(28)21(16)31)25(14)35-26(32)15-6-7-19(33-3)20(10-15)34-4/h6-7,10,16-18,22-25H,1,5,8-9,11-13H2,2-4H3/t16-,17-,18+,22-,23+,24-,25-,27+,28+,29-/m1/s1
InChIKeyVUNGSOASTCDBLI-YNLKYNPXSA-N
MW475.59 g/mol
LogP3.88
Rot. Bonds4

About [(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate

[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate (PubChem CID 177403275) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is [(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate
PubChem CID177403275
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate
SMILESC=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H](C2=O)[C@]3(C[C@H]5[C@H]67)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H33NO5/c1-14-16-11-17-24-28-9-5-8-27(2)13-30(24)18(22(27)28)12-29(17,23(28)21(16)31)25(14)35-26(32)15-6-7-19(33-3)20(10-15)34-4/h6-7,10,16-18,22-25H,1,5,8-9,11-13H2,2-4H3/t16-,17-,18+,22-,23+,24-,25-,27+,28+,29-/m1/s1
InChIKeyVUNGSOASTCDBLI-YNLKYNPXSA-N
XLogP3.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate (CID 177403275) is [(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate is C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H](C2=O)[C@]3(C[C@H]5[C@H]67)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate?
The InChIKey is VUNGSOASTCDBLI-YNLKYNPXSA-N. The full InChI is InChI=1S/C29H33NO5/c1-14-16-11-17-24-28-9-5-8-27(2)13-30(24)18(22(27)28)12-29(17,23(28)21(16)31)25(14)35-26(32)15-6-7-19(33-3)20(10-15)34-4/h6-7,10,16-18,22-25H,1,5,8-9,11-13H2,2-4H3/t16-,17-,18+,22-,23+,24-,25-,27+,28+,29-/m1/s1.
What are the key properties of [(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate?
[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate has a molecular weight of 475.59 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 177403275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).