[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate

C57H111NO8Si4 — CID 59891843

IUPAC[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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@H](C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C57H111NO8Si4/c1-30-31-32-39(3)49(62-53(58)60)44(8)50(65-69(26,27)56(16,17)18)42(6)36-38(2)35-41(5)48(64-68(24,25)55(13,14)15)40(4)33-34-46(63-67(22,23)54(10,11)12)37-47-43(7)51(45(9)52(59)61-47)66-70(28,29)57(19,20)21/h30-35,39-51H,1,36-37H2,2-29H3,(H2,58,60)/b32-31-,34-33-,38-35-/t39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51-/m0/s1
InChIKeyYZHUGOBJYAXMSP-DCLNAHTLSA-N
MW1050.86 g/mol
LogP16.41
Rot. Bonds24

About [(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate

[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate (PubChem CID 59891843) has the molecular formula C57H111NO8Si4 and a molecular weight of 1050.86 g/mol. Its IUPAC name is [(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate.

Molecular Properties

Compound Name[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
PubChem CID59891843
Molecular FormulaC57H111NO8Si4
Molecular Weight1050.86 g/mol
Exact Mass1049.74
IUPAC Name[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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@H](C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C57H111NO8Si4/c1-30-31-32-39(3)49(62-53(58)60)44(8)50(65-69(26,27)56(16,17)18)42(6)36-38(2)35-41(5)48(64-68(24,25)55(13,14)15)40(4)33-34-46(63-67(22,23)54(10,11)12)37-47-43(7)51(45(9)52(59)61-47)66-70(28,29)57(19,20)21/h30-35,39-51H,1,36-37H2,2-29H3,(H2,58,60)/b32-31-,34-33-,38-35-/t39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51-/m0/s1
InChIKeyYZHUGOBJYAXMSP-DCLNAHTLSA-N
XLogP16.41
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.86
LogP ≤ 516.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?
The IUPAC name of [(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate (CID 59891843) is [(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?
The canonical SMILES for [(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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@H](C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?
The InChIKey is YZHUGOBJYAXMSP-DCLNAHTLSA-N. The full InChI is InChI=1S/C57H111NO8Si4/c1-30-31-32-39(3)49(62-53(58)60)44(8)50(65-69(26,27)56(16,17)18)42(6)36-38(2)35-41(5)48(64-68(24,25)55(13,14)15)40(4)33-34-46(63-67(22,23)54(10,11)12)37-47-43(7)51(45(9)52(59)61-47)66-70(28,29)57(19,20)21/h30-35,39-51H,1,36-37H2,2-29H3,(H2,58,60)/b32-31-,34-33-,38-35-/t39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51-/m0/s1.
What are the key properties of [(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?
[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate has a molecular weight of 1050.86 g/mol, XLogP of 16.41, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate is sourced from PubChem (CID 59891843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).