(2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide

C34H51NO6 — CID 164954935

IUPAC(2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide
SMILESC/C=C\C[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(OC)C(=O)O1)C(C)(C)C)OC(C)C
InChIInChI=1S/C34H51NO6/c1-10-11-17-27(40-24(2)3)18-13-14-19-28(36)32(34(6,7)8)35-31(37)20-15-12-16-25(4)23-26(5)29-21-22-30(39-9)33(38)41-29/h10-16,20,22-24,26-27,29,32H,17-19,21H2,1-9H3,(H,35,37)/b11-10-,14-13-,16-12-,20-15-,25-23+/t26-,27-,29-,32+/m0/s1
InChIKeyTYAREWLWEDJMBD-QZDXZECDSA-N
MW569.78 g/mol
LogP6.72
Rot. Bonds16

About (2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide

(2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide (PubChem CID 164954935) has the molecular formula C34H51NO6 and a molecular weight of 569.78 g/mol. Its IUPAC name is (2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide.

Molecular Properties

Compound Name(2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide
PubChem CID164954935
Molecular FormulaC34H51NO6
Molecular Weight569.78 g/mol
Exact Mass569.37
IUPAC Name(2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide
SMILESC/C=C\C[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(OC)C(=O)O1)C(C)(C)C)OC(C)C
InChIInChI=1S/C34H51NO6/c1-10-11-17-27(40-24(2)3)18-13-14-19-28(36)32(34(6,7)8)35-31(37)20-15-12-16-25(4)23-26(5)29-21-22-30(39-9)33(38)41-29/h10-16,20,22-24,26-27,29,32H,17-19,21H2,1-9H3,(H,35,37)/b11-10-,14-13-,16-12-,20-15-,25-23+/t26-,27-,29-,32+/m0/s1
InChIKeyTYAREWLWEDJMBD-QZDXZECDSA-N
XLogP6.72
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.78
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
The IUPAC name of (2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide (CID 164954935) is (2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide.
What is the SMILES notation for (2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
The canonical SMILES for (2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide is C/C=C\C[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(OC)C(=O)O1)C(C)(C)C)OC(C)C.
What is the InChIKey of (2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
The InChIKey is TYAREWLWEDJMBD-QZDXZECDSA-N. The full InChI is InChI=1S/C34H51NO6/c1-10-11-17-27(40-24(2)3)18-13-14-19-28(36)32(34(6,7)8)35-31(37)20-15-12-16-25(4)23-26(5)29-21-22-30(39-9)33(38)41-29/h10-16,20,22-24,26-27,29,32H,17-19,21H2,1-9H3,(H,35,37)/b11-10-,14-13-,16-12-,20-15-,25-23+/t26-,27-,29-,32+/m0/s1.
What are the key properties of (2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
(2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide has a molecular weight of 569.78 g/mol, XLogP of 6.72, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide is sourced from PubChem (CID 164954935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).