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

C46H59NO5Si — CID 58139627

IUPAC(2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-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@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H59NO5Si/c1-10-11-25-37(52-53(46(7,8)9,38-27-17-14-18-28-38)39-29-19-15-20-30-39)26-22-23-31-40(48)43(45(4,5)6)47-42(49)32-21-13-12-16-24-35(2)41-34-33-36(3)44(50)51-41/h10-11,14-24,27-30,32-33,35,37,41,43H,25-26,31,34H2,1-9H3,(H,47,49)/b11-10-,23-22-,24-16-,32-21+/t35-,37-,41-,43+/m0/s1
InChIKeyVBQKCOLJCUXBIN-KRWVTYNDSA-N
MW734.07 g/mol
LogP8.35
Rot. Bonds15

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

(2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide (PubChem CID 58139627) has the molecular formula C46H59NO5Si and a molecular weight of 734.07 g/mol. Its IUPAC name is (2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide.

Molecular Properties

Compound Name(2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide
PubChem CID58139627
Molecular FormulaC46H59NO5Si
Molecular Weight734.07 g/mol
Exact Mass733.42
IUPAC Name(2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-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@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H59NO5Si/c1-10-11-25-37(52-53(46(7,8)9,38-27-17-14-18-28-38)39-29-19-15-20-30-39)26-22-23-31-40(48)43(45(4,5)6)47-42(49)32-21-13-12-16-24-35(2)41-34-33-36(3)44(50)51-41/h10-11,14-24,27-30,32-33,35,37,41,43H,25-26,31,34H2,1-9H3,(H,47,49)/b11-10-,23-22-,24-16-,32-21+/t35-,37-,41-,43+/m0/s1
InChIKeyVBQKCOLJCUXBIN-KRWVTYNDSA-N
XLogP8.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.07
LogP ≤ 58.35
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 (2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-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 (2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide?
The IUPAC name of (2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide (CID 58139627) is (2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide.
What is the SMILES notation for (2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide?
The canonical SMILES for (2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-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@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 (2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide?
The InChIKey is VBQKCOLJCUXBIN-KRWVTYNDSA-N. The full InChI is InChI=1S/C46H59NO5Si/c1-10-11-25-37(52-53(46(7,8)9,38-27-17-14-18-28-38)39-29-19-15-20-30-39)26-22-23-31-40(48)43(45(4,5)6)47-42(49)32-21-13-12-16-24-35(2)41-34-33-36(3)44(50)51-41/h10-11,14-24,27-30,32-33,35,37,41,43H,25-26,31,34H2,1-9H3,(H,47,49)/b11-10-,23-22-,24-16-,32-21+/t35-,37-,41-,43+/m0/s1.
What are the key properties of (2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide?
(2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide has a molecular weight of 734.07 g/mol, XLogP of 8.35, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z,8S)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,6-dien-4-ynamide is sourced from PubChem (CID 58139627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).