[4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate

C34H47NO9S2 — CID 87490197

About [4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate

[4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87490197) has the molecular formula C34H47NO9S2 and a molecular weight of 677.88 g/mol. Its IUPAC name is [4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 87490197
• Molecular Formula: C34H47NO9S2
• Molecular Weight: 677.88 g/mol
• Exact Mass: 677.27
• IUPAC Name: [4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate
• SMILES: CC(=Cc1csc(COS(=O)(=O)c2ccc(C)cc2)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C34H47NO9S2/c1-20-10-12-25(13-11-20)46(40,41)42-18-29-35-24(19-45-29)15-22(3)26-16-28-34(7,44-28)14-8-9-21(2)31(38)23(4)32(39)33(5,6)27(36)17-30(37)43-26/h10-13,15,19,21,23,26-28,31,36,38H,8-9,14,16-18H2,1-7H3/t21-,23+,26-,27-,28-,31-,34+/m0/s1
• InChIKey: QEZRKTGXKNEYAS-KCRGVXOPSA-N
• XLogP: 5.38
• TPSA: 152.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.88
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate (CID 87490197) is [4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate is CC(=Cc1csc(COS(=O)(=O)c2ccc(C)cc2)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

What is the InChIKey of [4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is QEZRKTGXKNEYAS-KCRGVXOPSA-N. The full InChI is InChI=1S/C34H47NO9S2/c1-20-10-12-25(13-11-20)46(40,41)42-18-29-35-24(19-45-29)15-22(3)26-16-28-34(7,44-28)14-8-9-21(2)31(38)23(4)32(39)33(5,6)27(36)17-30(37)43-26/h10-13,15,19,21,23,26-28,31,36,38H,8-9,14,16-18H2,1-7H3/t21-,23+,26-,27-,28-,31-,34+/m0/s1.

What are the key properties of [4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate?

[4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 677.88 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87490197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).