[(3Z,5S,6S,7R,8R,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

C43H79NO5Si2 — CID 86760457

IUPAC[(3Z,5S,6S,7R,8R,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
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)CC1CCCC1
InChIInChI=1S/C43H79NO5Si2/c1-18-19-22-31(3)39(47-41(44)46)35(7)40(49-51(16,17)43(11,12)13)34(6)28-30(2)27-33(5)38(48-50(14,15)42(8,9)10)32(4)25-26-37(45)29-36-23-20-21-24-36/h18-19,22,25-27,31-36,38-40H,1,20-21,23-24,28-29H2,2-17H3,(H2,44,46)/b22-19-,26-25-,30-27-/t31-,32-,33-,34-,35+,38-,39-,40+/m0/s1
InChIKeyAJFLYWWUWLWBBA-FZOOYFQMSA-N
MW746.28 g/mol
LogP12.20
Rot. Bonds20

About [(3Z,5S,6S,7R,8R,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

[(3Z,5S,6S,7R,8R,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 (PubChem CID 86760457) has the molecular formula C43H79NO5Si2 and a molecular weight of 746.28 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]-19-cyclopentyl-5,7,9,11,13,15-hexamethyl-18-oxononadeca-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]-19-cyclopentyl-5,7,9,11,13,15-hexamethyl-18-oxononadeca-1,3,11,16-tetraen-6-yl] carbamate
PubChem CID86760457
Molecular FormulaC43H79NO5Si2
Molecular Weight746.28 g/mol
Exact Mass745.55
IUPAC Name[(3Z,5S,6S,7R,8R,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
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)CC1CCCC1
InChIInChI=1S/C43H79NO5Si2/c1-18-19-22-31(3)39(47-41(44)46)35(7)40(49-51(16,17)43(11,12)13)34(6)28-30(2)27-33(5)38(48-50(14,15)42(8,9)10)32(4)25-26-37(45)29-36-23-20-21-24-36/h18-19,22,25-27,31-36,38-40H,1,20-21,23-24,28-29H2,2-17H3,(H2,44,46)/b22-19-,26-25-,30-27-/t31-,32-,33-,34-,35+,38-,39-,40+/m0/s1
InChIKeyAJFLYWWUWLWBBA-FZOOYFQMSA-N
XLogP12.20
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.28
LogP ≤ 512.20
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': 'polyene', 'substructure': 'N/A'}

Analyze [(3Z,5S,6S,7R,8R,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 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]-19-cyclopentyl-5,7,9,11,13,15-hexamethyl-18-oxononadeca-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]-19-cyclopentyl-5,7,9,11,13,15-hexamethyl-18-oxononadeca-1,3,11,16-tetraen-6-yl] carbamate (CID 86760457) is [(3Z,5S,6S,7R,8R,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.
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]-19-cyclopentyl-5,7,9,11,13,15-hexamethyl-18-oxononadeca-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]-19-cyclopentyl-5,7,9,11,13,15-hexamethyl-18-oxononadeca-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)CC1CCCC1.
What is the InChIKey of [(3Z,5S,6S,7R,8R,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?
The InChIKey is AJFLYWWUWLWBBA-FZOOYFQMSA-N. The full InChI is InChI=1S/C43H79NO5Si2/c1-18-19-22-31(3)39(47-41(44)46)35(7)40(49-51(16,17)43(11,12)13)34(6)28-30(2)27-33(5)38(48-50(14,15)42(8,9)10)32(4)25-26-37(45)29-36-23-20-21-24-36/h18-19,22,25-27,31-36,38-40H,1,20-21,23-24,28-29H2,2-17H3,(H2,44,46)/b22-19-,26-25-,30-27-/t31-,32-,33-,34-,35+,38-,39-,40+/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]-19-cyclopentyl-5,7,9,11,13,15-hexamethyl-18-oxononadeca-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]-19-cyclopentyl-5,7,9,11,13,15-hexamethyl-18-oxononadeca-1,3,11,16-tetraen-6-yl] carbamate has a molecular weight of 746.28 g/mol, XLogP of 12.20, 20 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]-19-cyclopentyl-5,7,9,11,13,15-hexamethyl-18-oxononadeca-1,3,11,16-tetraen-6-yl] carbamate is sourced from PubChem (CID 86760457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).