methyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate

C25H34N2O7S — CID 16758435

IUPACmethyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
SMILESC=CC[C@@H]1C=C[C@@H](O/N=C\[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\CC(=O)OC)[C@@H](CO)O1
InChIInChI=1S/C25H34N2O7S/c1-5-7-20-12-15-23(24(17-28)33-20)34-26-16-22(19(3)8-6-9-25(29)32-4)27-35(30,31)21-13-10-18(2)11-14-21/h5-6,8,10-16,19-20,22-24,27-28H,1,7,9,17H2,2-4H3/b8-6-,26-16-/t19-,20-,22-,23-,24-/m1/s1
InChIKeyOLHAANQFBWJFET-IGAWAFPBSA-N
MW506.62 g/mol
LogP2.66
Rot. Bonds13

About methyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate

methyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate (PubChem CID 16758435) has the molecular formula C25H34N2O7S and a molecular weight of 506.62 g/mol. Its IUPAC name is methyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate.

Molecular Properties

Compound Namemethyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
PubChem CID16758435
Molecular FormulaC25H34N2O7S
Molecular Weight506.62 g/mol
Exact Mass506.21
IUPAC Namemethyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
SMILESC=CC[C@@H]1C=C[C@@H](O/N=C\[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\CC(=O)OC)[C@@H](CO)O1
InChIInChI=1S/C25H34N2O7S/c1-5-7-20-12-15-23(24(17-28)33-20)34-26-16-22(19(3)8-6-9-25(29)32-4)27-35(30,31)21-13-10-18(2)11-14-21/h5-6,8,10-16,19-20,22-24,27-28H,1,7,9,17H2,2-4H3/b8-6-,26-16-/t19-,20-,22-,23-,24-/m1/s1
InChIKeyOLHAANQFBWJFET-IGAWAFPBSA-N
XLogP2.66
TPSA123.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-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-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate?
The IUPAC name of methyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate (CID 16758435) is methyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate.
What is the SMILES notation for methyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate?
The canonical SMILES for methyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate is C=CC[C@@H]1C=C[C@@H](O/N=C\[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\CC(=O)OC)[C@@H](CO)O1.
What is the InChIKey of methyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate?
The InChIKey is OLHAANQFBWJFET-IGAWAFPBSA-N. The full InChI is InChI=1S/C25H34N2O7S/c1-5-7-20-12-15-23(24(17-28)33-20)34-26-16-22(19(3)8-6-9-25(29)32-4)27-35(30,31)21-13-10-18(2)11-14-21/h5-6,8,10-16,19-20,22-24,27-28H,1,7,9,17H2,2-4H3/b8-6-,26-16-/t19-,20-,22-,23-,24-/m1/s1.
What are the key properties of methyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate?
methyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate has a molecular weight of 506.62 g/mol, XLogP of 2.66, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate is sourced from PubChem (CID 16758435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).