[(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate

C35H67NO5Si2 — CID 10077853

IUPAC[(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate
SMILESC=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O
InChIInChI=1S/C35H67NO5Si2/c1-18-19-20-25(3)31(39-33(36)38)29(7)32(41-43(16,17)35(11,12)13)27(5)22-24(2)21-26(4)30(28(6)23-37)40-42(14,15)34(8,9)10/h18-21,23,25-32H,1,22H2,2-17H3,(H2,36,38)/b20-19-,24-21-/t25-,26-,27-,28-,29+,30+,31-,32+/m0/s1
InChIKeyPNEPBXIPVTYJHU-JUZMYCFCSA-N
MW638.10 g/mol
LogP9.69
Rot. Bonds17

About [(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate

[(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate (PubChem CID 10077853) has the molecular formula C35H67NO5Si2 and a molecular weight of 638.10 g/mol. Its IUPAC name is [(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate.

Molecular Properties

Compound Name[(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate
PubChem CID10077853
Molecular FormulaC35H67NO5Si2
Molecular Weight638.10 g/mol
Exact Mass637.46
IUPAC Name[(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate
SMILESC=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O
InChIInChI=1S/C35H67NO5Si2/c1-18-19-20-25(3)31(39-33(36)38)29(7)32(41-43(16,17)35(11,12)13)27(5)22-24(2)21-26(4)30(28(6)23-37)40-42(14,15)34(8,9)10/h18-21,23,25-32H,1,22H2,2-17H3,(H2,36,38)/b20-19-,24-21-/t25-,26-,27-,28-,29+,30+,31-,32+/m0/s1
InChIKeyPNEPBXIPVTYJHU-JUZMYCFCSA-N
XLogP9.69
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.10
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate with MolForge

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Related Compounds

[(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-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 11146763
[(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
(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal
CID 134879522
[(3Z,5S,6S,7R,9S,11Z,13S,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11,13,15-hexamethyl-8,16-dioxohexadeca-1,3,11-trien-6-yl] carbamate
CID 134950440
(5S,6S,7R,8R,9S,13S,14S,15S)-8,14-Bis{[tert-butyl(dimethyl)silyl]oxy}-5,7,9,11,13,15-hexamethyl-18-oxooctadeca-1,3,11,16-tetraen-6-yl carbamate
CID 57376394
[(3Z,11Z,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 58822529
[(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-19-cyclopentyl-5,7,9,11,13,15-hexamethyl-18-oxononadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 58822547
CID 59991383
CID 59991383
14-[(Aminocarbonyl)oxy]-1-cyclopentyl-6,12-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5,7,9,11,13,15-hexamethyl-3,8,16,18-nonadecatetraen-2-one
CID 72436247
(3Z,5S,6S,7S,8Z,11S,12R,13R,14S,15S,16Z)-14-[(aminocarbonyl)oxy]-1-cyclopentyl-6,12-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5,7,9,11,13,15-hexamethyl-3,8,16,18-nonadecatetraen-2-one
CID 86760457
[(3Z,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-19-cyclopentyl-5,7,9,11,13,15-hexamethyl-18-oxononadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 88063479
(2z,4s,5s,6s,7z,10s,11r,12r,13s,14s,15e)-13-[(Amino-carbonyl)oxyl]-5,11-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4,6,8,10,12,14-hexamethyl-2,7,15,17-octadecatetraenal
CID 88097159

Frequently Asked Questions

What is the IUPAC name of [(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate?
The IUPAC name of [(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate (CID 10077853) is [(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate.
What is the SMILES notation for [(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate?
The canonical SMILES for [(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate is C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O.
What is the InChIKey of [(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate?
The InChIKey is PNEPBXIPVTYJHU-JUZMYCFCSA-N. The full InChI is InChI=1S/C35H67NO5Si2/c1-18-19-20-25(3)31(39-33(36)38)29(7)32(41-43(16,17)35(11,12)13)27(5)22-24(2)21-26(4)30(28(6)23-37)40-42(14,15)34(8,9)10/h18-21,23,25-32H,1,22H2,2-17H3,(H2,36,38)/b20-19-,24-21-/t25-,26-,27-,28-,29+,30+,31-,32+/m0/s1.
What are the key properties of [(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate?
[(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate has a molecular weight of 638.10 g/mol, XLogP of 9.69, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-16-oxohexadeca-1,3,11-trien-6-yl] carbamate is sourced from PubChem (CID 10077853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).