[(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate

C51H70F9NO9 — CID 101189443

IUPAC[(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate
SMILESC=C[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@@H](CC/C=C\[C@H](C)[C@@H](OCc1ccc(OC)c(OC)c1)[C@@H](C)/C=C\CCCOC(=O)C(C)(C)C)OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C51H70F9NO9/c1-11-33(2)44(70-46(61)63)36(5)40(68-31-37-21-24-39(25-22-37)66-29-17-27-48(52,53)49(54,55)50(56,57)51(58,59)60)20-15-14-19-35(4)43(69-32-38-23-26-41(64-9)42(30-38)65-10)34(3)18-13-12-16-28-67-45(62)47(6,7)8/h11,13-14,18-19,21-26,30,33-36,40,43-44H,1,12,15-17,20,27-29,31-32H2,2-10H3,(H2,61,63)/b18-13-,19-14-/t33-,34-,35-,36-,40+,43-,44-/m0/s1
InChIKeyTUCXXUOVQODXRP-XALASHNVSA-N
MW1012.10 g/mol
LogP13.26
Rot. Bonds31

About [(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate

[(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate (PubChem CID 101189443) has the molecular formula C51H70F9NO9 and a molecular weight of 1012.10 g/mol. Its IUPAC name is [(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate
PubChem CID101189443
Molecular FormulaC51H70F9NO9
Molecular Weight1012.10 g/mol
Exact Mass1011.49
IUPAC Name[(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate
SMILESC=C[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@@H](CC/C=C\[C@H](C)[C@@H](OCc1ccc(OC)c(OC)c1)[C@@H](C)/C=C\CCCOC(=O)C(C)(C)C)OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C51H70F9NO9/c1-11-33(2)44(70-46(61)63)36(5)40(68-31-37-21-24-39(25-22-37)66-29-17-27-48(52,53)49(54,55)50(56,57)51(58,59)60)20-15-14-19-35(4)43(69-32-38-23-26-41(64-9)42(30-38)65-10)34(3)18-13-12-16-28-67-45(62)47(6,7)8/h11,13-14,18-19,21-26,30,33-36,40,43-44H,1,12,15-17,20,27-29,31-32H2,2-10H3,(H2,61,63)/b18-13-,19-14-/t33-,34-,35-,36-,40+,43-,44-/m0/s1
InChIKeyTUCXXUOVQODXRP-XALASHNVSA-N
XLogP13.26
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.10
LogP ≤ 513.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate (CID 101189443) is [(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate is C=C[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@@H](CC/C=C\[C@H](C)[C@@H](OCc1ccc(OC)c(OC)c1)[C@@H](C)/C=C\CCCOC(=O)C(C)(C)C)OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate?
The InChIKey is TUCXXUOVQODXRP-XALASHNVSA-N. The full InChI is InChI=1S/C51H70F9NO9/c1-11-33(2)44(70-46(61)63)36(5)40(68-31-37-21-24-39(25-22-37)66-29-17-27-48(52,53)49(54,55)50(56,57)51(58,59)60)20-15-14-19-35(4)43(69-32-38-23-26-41(64-9)42(30-38)65-10)34(3)18-13-12-16-28-67-45(62)47(6,7)8/h11,13-14,18-19,21-26,30,33-36,40,43-44H,1,12,15-17,20,27-29,31-32H2,2-10H3,(H2,61,63)/b18-13-,19-14-/t33-,34-,35-,36-,40+,43-,44-/m0/s1.
What are the key properties of [(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate?
[(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate has a molecular weight of 1012.10 g/mol, XLogP of 13.26, 31 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101189443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).