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

C40H53N3O8S — CID 91525919

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

[(4S,7R,8S,9S,16S)-4-hydroxy-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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate (PubChem CID 91525919) has the molecular formula C40H53N3O8S and a molecular weight of 735.94 g/mol. Its IUPAC name is [(4S,7R,8S,9S,16S)-4-hydroxy-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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate.

Molecular Properties

• Compound Name: [(4S,7R,8S,9S,16S)-4-hydroxy-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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
• PubChem CID: 91525919
• Molecular Formula: C40H53N3O8S
• Molecular Weight: 735.94 g/mol
• Exact Mass: 735.36
• IUPAC Name: [(4S,7R,8S,9S,16S)-4-hydroxy-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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
• SMILES: C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)NCCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C40H53N3O8S/c1-7-12-29-37(51-39(49)41-21-9-8-10-22-43-34(45)19-20-35(43)46)26(3)14-11-13-25(2)15-17-31(28-16-18-32-30(23-28)42-27(4)52-32)50-36(47)24-33(44)40(5,6)38(29)48/h7,15-16,18-20,23,26,29,31,33,37,44H,1,8-14,17,21-22,24H2,2-6H3,(H,41,49)/t26-,29+,31-,33-,37-/m0/s1
• InChIKey: SOBALLDLBLBUQW-CIBQBWTCSA-N
• XLogP: 7.07
• TPSA: 152.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.94
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,7R,8S,9S,16S)-4-hydroxy-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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?

The IUPAC name of [(4S,7R,8S,9S,16S)-4-hydroxy-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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate (CID 91525919) is [(4S,7R,8S,9S,16S)-4-hydroxy-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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate.

What is the SMILES notation for [(4S,7R,8S,9S,16S)-4-hydroxy-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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?

The canonical SMILES for [(4S,7R,8S,9S,16S)-4-hydroxy-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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate is C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)NCCCCCN1C(=O)C=CC1=O.

What is the InChIKey of [(4S,7R,8S,9S,16S)-4-hydroxy-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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?

The InChIKey is SOBALLDLBLBUQW-CIBQBWTCSA-N. The full InChI is InChI=1S/C40H53N3O8S/c1-7-12-29-37(51-39(49)41-21-9-8-10-22-43-34(45)19-20-35(43)46)26(3)14-11-13-25(2)15-17-31(28-16-18-32-30(23-28)42-27(4)52-32)50-36(47)24-33(44)40(5,6)38(29)48/h7,15-16,18-20,23,26,29,31,33,37,44H,1,8-14,17,21-22,24H2,2-6H3,(H,41,49)/t26-,29+,31-,33-,37-/m0/s1.

What are the key properties of [(4S,7R,8S,9S,16S)-4-hydroxy-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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?

[(4S,7R,8S,9S,16S)-4-hydroxy-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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate has a molecular weight of 735.94 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7R,8S,9S,16S)-4-hydroxy-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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate is sourced from PubChem (CID 91525919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).