[(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate

C37H65NO6Si — CID 53342207

IUPAC[(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)O[C@H](C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@H](C=C)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO
InChIInChI=1S/C37H65NO6Si/c1-11-13-14-15-16-17-18-22-25-35(40)42-34(31(5)26-30(4)28-39)27-29(3)23-20-19-21-24-33(43-36(38)41)32(12-2)44-45(9,10)37(6,7)8/h11-12,19-20,23,26,31-34,39H,1-2,13-18,21-22,24-25,27-28H2,3-10H3,(H2,38,41)/b20-19+,29-23+,30-26+/t31-,32+,33+,34-/m1/s1
InChIKeyZEXXWFRNWRTFMI-HMBSVSJHSA-N
MW648.01 g/mol
LogP9.49
Rot. Bonds24

About [(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate

[(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate (PubChem CID 53342207) has the molecular formula C37H65NO6Si and a molecular weight of 648.01 g/mol. Its IUPAC name is [(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate.

Molecular Properties

Compound Name[(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate
PubChem CID53342207
Molecular FormulaC37H65NO6Si
Molecular Weight648.01 g/mol
Exact Mass647.46
IUPAC Name[(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)O[C@H](C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@H](C=C)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO
InChIInChI=1S/C37H65NO6Si/c1-11-13-14-15-16-17-18-22-25-35(40)42-34(31(5)26-30(4)28-39)27-29(3)23-20-19-21-24-33(43-36(38)41)32(12-2)44-45(9,10)37(6,7)8/h11-12,19-20,23,26,31-34,39H,1-2,13-18,21-22,24-25,27-28H2,3-10H3,(H2,38,41)/b20-19+,29-23+,30-26+/t31-,32+,33+,34-/m1/s1
InChIKeyZEXXWFRNWRTFMI-HMBSVSJHSA-N
XLogP9.49
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.01
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate with MolForge

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Related Compounds

[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 11396164
ethyl (Z,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,6-dimethylhept-5-enoate
CID 134952080
[(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 90871463
N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide
CID 101333763
but-3-en-2-yl undec-10-enoate
CID 141164752
(Z,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-2-en-1-ol
CID 122371218
[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-oxononadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 11388328
[(2S)-pent-4-en-2-yl] (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 11453876
[tert-butyl(dimethyl)silyl] (E)-octadec-11-enoate
CID 91743170
N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide
CID 89169525
(4R,7E,9E)-13-[tert-butyl(dimethyl)silyl]oxy-7-methyltrideca-1,7,9-trien-4-ol
CID 10903884
[(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate
CID 45101778

Frequently Asked Questions

What is the IUPAC name of [(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate?
The IUPAC name of [(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate (CID 53342207) is [(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate.
What is the SMILES notation for [(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate?
The canonical SMILES for [(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate is C=CCCCCCCCCC(=O)O[C@H](C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@H](C=C)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO.
What is the InChIKey of [(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate?
The InChIKey is ZEXXWFRNWRTFMI-HMBSVSJHSA-N. The full InChI is InChI=1S/C37H65NO6Si/c1-11-13-14-15-16-17-18-22-25-35(40)42-34(31(5)26-30(4)28-39)27-29(3)23-20-19-21-24-33(43-36(38)41)32(12-2)44-45(9,10)37(6,7)8/h11-12,19-20,23,26,31-34,39H,1-2,13-18,21-22,24-25,27-28H2,3-10H3,(H2,38,41)/b20-19+,29-23+,30-26+/t31-,32+,33+,34-/m1/s1.
What are the key properties of [(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate?
[(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate has a molecular weight of 648.01 g/mol, XLogP of 9.49, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate is sourced from PubChem (CID 53342207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).