(2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide

C34H49NO5 — CID 159560315

IUPAC(2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
SMILESCC#CC[C@@H](C/C=C\CC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)OC(C)C
InChIInChI=1S/C34H49NO5/c1-10-11-17-28(39-24(2)3)18-13-14-19-29(36)32(34(7,8)9)35-31(37)20-15-12-16-25(4)23-27(6)30-22-21-26(5)33(38)40-30/h12-16,20-21,23-24,27-28,30,32H,17-19,22H2,1-9H3,(H,35,37)/b14-13-,16-12-,20-15-,25-23+/t27-,28-,30-,32+/m0/s1
InChIKeyMGNGYDSZVDEWFJ-AQLDCONBSA-N
MW551.77 g/mol
LogP6.59
Rot. Bonds14

About (2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide

(2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide (PubChem CID 159560315) has the molecular formula C34H49NO5 and a molecular weight of 551.77 g/mol. Its IUPAC name is (2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide.

Molecular Properties

Compound Name(2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
PubChem CID159560315
Molecular FormulaC34H49NO5
Molecular Weight551.77 g/mol
Exact Mass551.36
IUPAC Name(2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
SMILESCC#CC[C@@H](C/C=C\CC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)OC(C)C
InChIInChI=1S/C34H49NO5/c1-10-11-17-28(39-24(2)3)18-13-14-19-29(36)32(34(7,8)9)35-31(37)20-15-12-16-25(4)23-27(6)30-22-21-26(5)33(38)40-30/h12-16,20-21,23-24,27-28,30,32H,17-19,22H2,1-9H3,(H,35,37)/b14-13-,16-12-,20-15-,25-23+/t27-,28-,30-,32+/m0/s1
InChIKeyMGNGYDSZVDEWFJ-AQLDCONBSA-N
XLogP6.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
The IUPAC name of (2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide (CID 159560315) is (2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide.
What is the SMILES notation for (2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
The canonical SMILES for (2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide is CC#CC[C@@H](C/C=C\CC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)OC(C)C.
What is the InChIKey of (2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
The InChIKey is MGNGYDSZVDEWFJ-AQLDCONBSA-N. The full InChI is InChI=1S/C34H49NO5/c1-10-11-17-28(39-24(2)3)18-13-14-19-29(36)32(34(7,8)9)35-31(37)20-15-12-16-25(4)23-27(6)30-22-21-26(5)33(38)40-30/h12-16,20-21,23-24,27-28,30,32H,17-19,22H2,1-9H3,(H,35,37)/b14-13-,16-12-,20-15-,25-23+/t27-,28-,30-,32+/m0/s1.
What are the key properties of (2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
(2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide has a molecular weight of 551.77 g/mol, XLogP of 6.59, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E,8S)-N-[(Z,3S,9R)-2,2-dimethyl-4-oxo-9-propan-2-yloxytridec-6-en-11-yn-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide is sourced from PubChem (CID 159560315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).