[4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

C54H71N3O13SSi — CID 87696063

IUPAC[4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESC=CC[C@@H]1C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCCCN2C(=O)C=CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C54H71N3O13SSi/c1-12-17-39-50(69-52(63)66-33-37-22-25-43(41(30-37)57(64)65)68-48(60)20-14-13-15-29-56-46(58)27-28-47(56)59)35(3)19-16-18-34(2)21-24-42(38-23-26-44-40(31-38)55-36(4)71-44)67-49(61)32-45(54(8,9)51(39)62)70-72(10,11)53(5,6)7/h12,21-23,25-28,30-31,35,39,42,45,50H,1,13-20,24,29,32-33H2,2-11H3/b34-21-/t35-,39-,42-,45-,50-/m0/s1
InChIKeyKUWFJRZRZVAEAQ-UBCIAQLOSA-N
MW1030.32 g/mol
LogP11.93
Rot. Bonds16

About [4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

[4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 87696063) has the molecular formula C54H71N3O13SSi and a molecular weight of 1030.32 g/mol. Its IUPAC name is [4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID87696063
Molecular FormulaC54H71N3O13SSi
Molecular Weight1030.32 g/mol
Exact Mass1029.45
IUPAC Name[4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESC=CC[C@@H]1C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCCCN2C(=O)C=CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C54H71N3O13SSi/c1-12-17-39-50(69-52(63)66-33-37-22-25-43(41(30-37)57(64)65)68-48(60)20-14-13-15-29-56-46(58)27-28-47(56)59)35(3)19-16-18-34(2)21-24-42(38-23-26-44-40(31-38)55-36(4)71-44)67-49(61)32-45(54(8,9)51(39)62)70-72(10,11)53(5,6)7/h12,21-23,25-28,30-31,35,39,42,45,50H,1,13-20,24,29,32-33H2,2-11H3/b34-21-/t35-,39-,42-,45-,50-/m0/s1
InChIKeyKUWFJRZRZVAEAQ-UBCIAQLOSA-N
XLogP11.93
TPSA207.84 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.32
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 87696063) is [4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is C=CC[C@@H]1C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCCCN2C(=O)C=CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is KUWFJRZRZVAEAQ-UBCIAQLOSA-N. The full InChI is InChI=1S/C54H71N3O13SSi/c1-12-17-39-50(69-52(63)66-33-37-22-25-43(41(30-37)57(64)65)68-48(60)20-14-13-15-29-56-46(58)27-28-47(56)59)35(3)19-16-18-34(2)21-24-42(38-23-26-44-40(31-38)55-36(4)71-44)67-49(61)32-45(54(8,9)51(39)62)70-72(10,11)53(5,6)7/h12,21-23,25-28,30-31,35,39,42,45,50H,1,13-20,24,29,32-33H2,2-11H3/b34-21-/t35-,39-,42-,45-,50-/m0/s1.
What are the key properties of [4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 1030.32 g/mol, XLogP of 11.93, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 87696063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).