(1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane

C30H51NO7S — CID 159007267

About (1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane

(1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane (PubChem CID 159007267) has the molecular formula C30H51NO7S and a molecular weight of 569.81 g/mol. Its IUPAC name is (1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane.

Molecular Properties

• Compound Name: (1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane
• PubChem CID: 159007267
• Molecular Formula: C30H51NO7S
• Molecular Weight: 569.81 g/mol
• Exact Mass: 569.34
• IUPAC Name: (1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane
• SMILES: C.C.C/C(=C\c1csc(CO)n1)[C@@H]1C[C@@H]2O[C@@H]2CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1.C=C
• InChI: InChI=1S/C26H39NO7S.C2H4.2CH4/c1-14-7-6-8-18-20(33-18)10-19(15(2)9-17-13-35-22(12-28)27-17)34-23(30)11-21(29)26(4,5)25(32)16(3)24(14)31;1-2;;/h9,13-14,16,18-21,24,28-29,31H,6-8,10-12H2,1-5H3;1-2H2;2*1H4/b15-9+;;;/t14?,16?,18-,19+,20+,21?,24+;;;/m1.../s1
• InChIKey: JSBQIBHIVDUHQB-IAVPPALASA-N
• XLogP: 5.35
• TPSA: 129.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.81
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane?

The IUPAC name of (1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane (CID 159007267) is (1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane.

What is the SMILES notation for (1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane?

The canonical SMILES for (1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane is C.C.C/C(=C\c1csc(CO)n1)[C@@H]1C[C@@H]2O[C@@H]2CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1.C=C.

What is the InChIKey of (1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane?

The InChIKey is JSBQIBHIVDUHQB-IAVPPALASA-N. The full InChI is InChI=1S/C26H39NO7S.C2H4.2CH4/c1-14-7-6-8-18-20(33-18)10-19(15(2)9-17-13-35-22(12-28)27-17)34-23(30)11-21(29)26(4,5)25(32)16(3)24(14)31;1-2;;/h9,13-14,16,18-21,24,28-29,31H,6-8,10-12H2,1-5H3;1-2H2;2*1H4/b15-9+;;;/t14?,16?,18-,19+,20+,21?,24+;;;/m1.../s1.

What are the key properties of (1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane?

(1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane has a molecular weight of 569.81 g/mol, XLogP of 5.35, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane is sourced from PubChem (CID 159007267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).