N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide

C24H35NO7S — CID 16758327

IUPACN-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide
SMILESCO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)CCC[C@@H]1C
InChIInChI=1S/C24H35NO7S/c1-17-11-13-20(14-12-17)33(28,29)25-21-15-31-23(26)10-6-8-19(3)22(30-4)16-32-24(27)9-5-7-18(21)2/h5,7,11-14,18-19,21-22,25H,6,8-10,15-16H2,1-4H3/b7-5-/t18-,19-,21-,22-/m0/s1
InChIKeyVZTPJIRCIWXVRL-WNFHGEQPSA-N
MW481.61 g/mol
LogP3.15
Rot. Bonds4

About N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide

N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide (PubChem CID 16758327) has the molecular formula C24H35NO7S and a molecular weight of 481.61 g/mol. Its IUPAC name is N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide
PubChem CID16758327
Molecular FormulaC24H35NO7S
Molecular Weight481.61 g/mol
Exact Mass481.21
IUPAC NameN-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide
SMILESCO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)CCC[C@@H]1C
InChIInChI=1S/C24H35NO7S/c1-17-11-13-20(14-12-17)33(28,29)25-21-15-31-23(26)10-6-8-19(3)22(30-4)16-32-24(27)9-5-7-18(21)2/h5,7,11-14,18-19,21-22,25H,6,8-10,15-16H2,1-4H3/b7-5-/t18-,19-,21-,22-/m0/s1
InChIKeyVZTPJIRCIWXVRL-WNFHGEQPSA-N
XLogP3.15
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide (CID 16758327) is N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide is CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)CCC[C@@H]1C.
What is the InChIKey of N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is VZTPJIRCIWXVRL-WNFHGEQPSA-N. The full InChI is InChI=1S/C24H35NO7S/c1-17-11-13-20(14-12-17)33(28,29)25-21-15-31-23(26)10-6-8-19(3)22(30-4)16-32-24(27)9-5-7-18(21)2/h5,7,11-14,18-19,21-22,25H,6,8-10,15-16H2,1-4H3/b7-5-/t18-,19-,21-,22-/m0/s1.
What are the key properties of N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide?
N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 481.61 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 16758327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).