[(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate

C46H67N3O8SSi — CID 69105462

IUPAC[(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
SMILESC=CC[C@@H]1C(=O)C(C)(C)[C@@H](OC(=O)NCCCCCN2C(=O)C=CC2=O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/C)CCC[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H67N3O8SSi/c1-12-17-34-42(57-59(10,11)45(5,6)7)31(3)19-16-18-30(2)20-22-36(33-21-23-37-35(28-33)48-32(4)58-37)55-41(52)29-38(46(8,9)43(34)53)56-44(54)47-26-14-13-15-27-49-39(50)24-25-40(49)51/h12,20-21,23-25,28,31,34,36,38,42H,1,13-19,22,26-27,29H2,2-11H3,(H,47,54)/b30-20-/t31-,34-,36-,38-,42-/m0/s1
InChIKeyHKBSIYWKHRXZEI-UQZPOIPXSA-N
MW850.21 g/mol
LogP10.10
Rot. Bonds12

About [(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate

[(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate (PubChem CID 69105462) has the molecular formula C46H67N3O8SSi and a molecular weight of 850.21 g/mol. Its IUPAC name is [(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate.

Molecular Properties

Compound Name[(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
PubChem CID69105462
Molecular FormulaC46H67N3O8SSi
Molecular Weight850.21 g/mol
Exact Mass849.44
IUPAC Name[(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
SMILESC=CC[C@@H]1C(=O)C(C)(C)[C@@H](OC(=O)NCCCCCN2C(=O)C=CC2=O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/C)CCC[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H67N3O8SSi/c1-12-17-34-42(57-59(10,11)45(5,6)7)31(3)19-16-18-30(2)20-22-36(33-21-23-37-35(28-33)48-32(4)58-37)55-41(52)29-38(46(8,9)43(34)53)56-44(54)47-26-14-13-15-27-49-39(50)24-25-40(49)51/h12,20-21,23-25,28,31,34,36,38,42H,1,13-19,22,26-27,29H2,2-11H3,(H,47,54)/b30-20-/t31-,34-,36-,38-,42-/m0/s1
InChIKeyHKBSIYWKHRXZEI-UQZPOIPXSA-N
XLogP10.10
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.21
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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': 'phthalimide', 'substructure': 'N/A'}

Analyze [(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?
The IUPAC name of [(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate (CID 69105462) is [(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate.
What is the SMILES notation for [(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?
The canonical SMILES for [(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate is C=CC[C@@H]1C(=O)C(C)(C)[C@@H](OC(=O)NCCCCCN2C(=O)C=CC2=O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/C)CCC[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?
The InChIKey is HKBSIYWKHRXZEI-UQZPOIPXSA-N. The full InChI is InChI=1S/C46H67N3O8SSi/c1-12-17-34-42(57-59(10,11)45(5,6)7)31(3)19-16-18-30(2)20-22-36(33-21-23-37-35(28-33)48-32(4)58-37)55-41(52)29-38(46(8,9)43(34)53)56-44(54)47-26-14-13-15-27-49-39(50)24-25-40(49)51/h12,20-21,23-25,28,31,34,36,38,42H,1,13-19,22,26-27,29H2,2-11H3,(H,47,54)/b30-20-/t31-,34-,36-,38-,42-/m0/s1.
What are the key properties of [(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?
[(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate has a molecular weight of 850.21 g/mol, XLogP of 10.10, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R,8S,9S,13Z,16S)-8-[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-4-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate is sourced from PubChem (CID 69105462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).