(2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide

C47H61NO5Si — CID 58139565

IUPAC(2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide
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(C)C(=O)O1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C47H61NO5Si/c1-11-12-24-38(53-54(47(8,9)10,39-26-15-13-16-27-39)40-28-17-14-18-29-40)25-20-21-30-41(49)44(46(5,6)7)48-43(50)31-22-19-23-35(2)34-37(4)42-33-32-36(3)45(51)52-42/h11-18,20-22,26-29,31-32,34,37-38,42,44H,24-25,30,33H2,1-10H3,(H,48,50)/b12-11-,21-20-,31-22-,35-34+/t37-,38-,42-,44+/m0/s1
InChIKeyKTNOUEKQVXSFMO-GJMXHMFWSA-N
MW748.09 g/mol
LogP8.74
Rot. Bonds15

About (2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide

(2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide (PubChem CID 58139565) has the molecular formula C47H61NO5Si and a molecular weight of 748.09 g/mol. Its IUPAC name is (2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide.

Molecular Properties

Compound Name(2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide
PubChem CID58139565
Molecular FormulaC47H61NO5Si
Molecular Weight748.09 g/mol
Exact Mass747.43
IUPAC Name(2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide
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(C)C(=O)O1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C47H61NO5Si/c1-11-12-24-38(53-54(47(8,9)10,39-26-15-13-16-27-39)40-28-17-14-18-29-40)25-20-21-30-41(49)44(46(5,6)7)48-43(50)31-22-19-23-35(2)34-37(4)42-33-32-36(3)45(51)52-42/h11-18,20-22,26-29,31-32,34,37-38,42,44H,24-25,30,33H2,1-10H3,(H,48,50)/b12-11-,21-20-,31-22-,35-34+/t37-,38-,42-,44+/m0/s1
InChIKeyKTNOUEKQVXSFMO-GJMXHMFWSA-N
XLogP8.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.09
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide?
The IUPAC name of (2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide (CID 58139565) is (2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide.
What is the SMILES notation for (2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide?
The canonical SMILES for (2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide 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(C)C(=O)O1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide?
The InChIKey is KTNOUEKQVXSFMO-GJMXHMFWSA-N. The full InChI is InChI=1S/C47H61NO5Si/c1-11-12-24-38(53-54(47(8,9)10,39-26-15-13-16-27-39)40-28-17-14-18-29-40)25-20-21-30-41(49)44(46(5,6)7)48-43(50)31-22-19-23-35(2)34-37(4)42-33-32-36(3)45(51)52-42/h11-18,20-22,26-29,31-32,34,37-38,42,44H,24-25,30,33H2,1-10H3,(H,48,50)/b12-11-,21-20-,31-22-,35-34+/t37-,38-,42-,44+/m0/s1.
What are the key properties of (2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide?
(2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide has a molecular weight of 748.09 g/mol, XLogP of 8.74, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide is sourced from PubChem (CID 58139565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).