methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate

C28H38N2O10S — CID 16758431

IUPACmethyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
SMILESCOC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OCC[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H38N2O10S/c1-19-9-12-24(13-10-19)41(34,35)30-25(20(2)7-6-8-28(33)36-5)17-29-38-16-15-23-11-14-26(39-22(4)32)27(40-23)18-37-21(3)31/h6-7,9-14,17,20,23,25-27,30H,8,15-16,18H2,1-5H3/b7-6-,29-17-/t20-,23-,25-,26+,27-/m1/s1
InChIKeyWTZHDRHPQXYAKQ-RBXALEHYSA-N
MW594.68 g/mol
LogP2.61
Rot. Bonds15

About methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate

methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate (PubChem CID 16758431) has the molecular formula C28H38N2O10S and a molecular weight of 594.68 g/mol. Its IUPAC name is methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate.

Molecular Properties

Compound Namemethyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
PubChem CID16758431
Molecular FormulaC28H38N2O10S
Molecular Weight594.68 g/mol
Exact Mass594.22
IUPAC Namemethyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
SMILESCOC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OCC[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H38N2O10S/c1-19-9-12-24(13-10-19)41(34,35)30-25(20(2)7-6-8-28(33)36-5)17-29-38-16-15-23-11-14-26(39-22(4)32)27(40-23)18-37-21(3)31/h6-7,9-14,17,20,23,25-27,30H,8,15-16,18H2,1-5H3/b7-6-,29-17-/t20-,23-,25-,26+,27-/m1/s1
InChIKeyWTZHDRHPQXYAKQ-RBXALEHYSA-N
XLogP2.61
TPSA155.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate?
The IUPAC name of methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate (CID 16758431) is methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate.
What is the SMILES notation for methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate?
The canonical SMILES for methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate is COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OCC[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate?
The InChIKey is WTZHDRHPQXYAKQ-RBXALEHYSA-N. The full InChI is InChI=1S/C28H38N2O10S/c1-19-9-12-24(13-10-19)41(34,35)30-25(20(2)7-6-8-28(33)36-5)17-29-38-16-15-23-11-14-26(39-22(4)32)27(40-23)18-37-21(3)31/h6-7,9-14,17,20,23,25-27,30H,8,15-16,18H2,1-5H3/b7-6-,29-17-/t20-,23-,25-,26+,27-/m1/s1.
What are the key properties of methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate?
methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate has a molecular weight of 594.68 g/mol, XLogP of 2.61, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate is sourced from PubChem (CID 16758431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).