dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate

C39H46ClNO7 — CID 132570435

IUPACdimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate
SMILESCOC(=O)/C=C/CC/C=C(\COCc1ccccc1)C[C@@H](/C=C(\C#N)CC/C=C(\C)CCC(=O)[C@@H](Cl)C(=O)OC)OCc1ccccc1
InChIInChI=1S/C39H46ClNO7/c1-30(22-23-36(42)38(40)39(44)46-3)14-13-20-33(26-41)24-35(48-29-32-17-9-5-10-18-32)25-34(19-11-6-12-21-37(43)45-2)28-47-27-31-15-7-4-8-16-31/h4-5,7-10,12,14-19,21,24,35,38H,6,11,13,20,22-23,25,27-29H2,1-3H3/b21-12+,30-14+,33-24-,34-19-/t35-,38-/m1/s1
InChIKeyPDSLFTTZNPVOTE-GNPYAMGZSA-N
MW676.25 g/mol
LogP7.92
Rot. Bonds22

About dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate

dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate (PubChem CID 132570435) has the molecular formula C39H46ClNO7 and a molecular weight of 676.25 g/mol. Its IUPAC name is dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate.

Molecular Properties

Compound Namedimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate
PubChem CID132570435
Molecular FormulaC39H46ClNO7
Molecular Weight676.25 g/mol
Exact Mass675.30
IUPAC Namedimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate
SMILESCOC(=O)/C=C/CC/C=C(\COCc1ccccc1)C[C@@H](/C=C(\C#N)CC/C=C(\C)CCC(=O)[C@@H](Cl)C(=O)OC)OCc1ccccc1
InChIInChI=1S/C39H46ClNO7/c1-30(22-23-36(42)38(40)39(44)46-3)14-13-20-33(26-41)24-35(48-29-32-17-9-5-10-18-32)25-34(19-11-6-12-21-37(43)45-2)28-47-27-31-15-7-4-8-16-31/h4-5,7-10,12,14-19,21,24,35,38H,6,11,13,20,22-23,25,27-29H2,1-3H3/b21-12+,30-14+,33-24-,34-19-/t35-,38-/m1/s1
InChIKeyPDSLFTTZNPVOTE-GNPYAMGZSA-N
XLogP7.92
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.25
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate?
The IUPAC name of dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate (CID 132570435) is dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate.
What is the SMILES notation for dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate?
The canonical SMILES for dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate is COC(=O)/C=C/CC/C=C(\COCc1ccccc1)C[C@@H](/C=C(\C#N)CC/C=C(\C)CCC(=O)[C@@H](Cl)C(=O)OC)OCc1ccccc1.
What is the InChIKey of dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate?
The InChIKey is PDSLFTTZNPVOTE-GNPYAMGZSA-N. The full InChI is InChI=1S/C39H46ClNO7/c1-30(22-23-36(42)38(40)39(44)46-3)14-13-20-33(26-41)24-35(48-29-32-17-9-5-10-18-32)25-34(19-11-6-12-21-37(43)45-2)28-47-27-31-15-7-4-8-16-31/h4-5,7-10,12,14-19,21,24,35,38H,6,11,13,20,22-23,25,27-29H2,1-3H3/b21-12+,30-14+,33-24-,34-19-/t35-,38-/m1/s1.
What are the key properties of dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate?
dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate has a molecular weight of 676.25 g/mol, XLogP of 7.92, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,6Z,9S,10Z,14E,19R)-19-chloro-11-cyano-15-methyl-18-oxo-9-phenylmethoxy-7-(phenylmethoxymethyl)icosa-2,6,10,14-tetraenedioate is sourced from PubChem (CID 132570435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).