[(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

C37H69NO5Si2 — CID 11146763

IUPAC[(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
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=C\C=O
InChIInChI=1S/C37H69NO5Si2/c1-18-19-21-28(4)33(41-35(38)40)31(7)34(43-45(16,17)37(11,12)13)30(6)25-26(2)24-29(5)32(27(3)22-20-23-39)42-44(14,15)36(8,9)10/h18-24,27-34H,1,25H2,2-17H3,(H2,38,40)/b21-19-,22-20-,26-24-/t27-,28-,29-,30-,31+,32-,33-,34+/m0/s1
InChIKeyDNPLKZBJMGSWMQ-OMIKVVKJSA-N
MW664.13 g/mol
LogP10.25
Rot. Bonds18

About [(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

[(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 (PubChem CID 11146763) has the molecular formula C37H69NO5Si2 and a molecular weight of 664.13 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11146763
Molecular FormulaC37H69NO5Si2
Molecular Weight664.13 g/mol
Exact Mass663.47
IUPAC Name[(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
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=C\C=O
InChIInChI=1S/C37H69NO5Si2/c1-18-19-21-28(4)33(41-35(38)40)31(7)34(43-45(16,17)37(11,12)13)30(6)25-26(2)24-29(5)32(27(3)22-20-23-39)42-44(14,15)36(8,9)10/h18-24,27-34H,1,25H2,2-17H3,(H2,38,40)/b21-19-,22-20-,26-24-/t27-,28-,29-,30-,31+,32-,33-,34+/m0/s1
InChIKeyDNPLKZBJMGSWMQ-OMIKVVKJSA-N
XLogP10.25
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.13
LogP ≤ 510.25
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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=C\C=O.
What is the InChIKey of [(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?
The InChIKey is DNPLKZBJMGSWMQ-OMIKVVKJSA-N. The full InChI is InChI=1S/C37H69NO5Si2/c1-18-19-21-28(4)33(41-35(38)40)31(7)34(43-45(16,17)37(11,12)13)30(6)25-26(2)24-29(5)32(27(3)22-20-23-39)42-44(14,15)36(8,9)10/h18-24,27-34H,1,25H2,2-17H3,(H2,38,40)/b21-19-,22-20-,26-24-/t27-,28-,29-,30-,31+,32-,33-,34+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 664.13 g/mol, XLogP of 10.25, 18 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,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 is sourced from PubChem (CID 11146763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).