(4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione

C24H35NO5S — CID 163527811

IUPAC(4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC=C1CCC/C(C)=C\C[C@@H](c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C24H35NO5S/c1-14-8-7-9-15(2)22(28)16(3)23(29)24(5,6)20(26)12-21(27)30-19(11-10-14)18-13-31-17(4)25-18/h10,13,16,19-20,22,26,28H,2,7-9,11-12H2,1,3-6H3/b14-10-/t16-,19+,20+,22+/m1/s1
InChIKeyDQGZGFGGHJVTDV-NCSLCJOFSA-N
MW449.61 g/mol
LogP4.46
Rot. Bonds1

About (4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 163527811) has the molecular formula C24H35NO5S and a molecular weight of 449.61 g/mol. Its IUPAC name is (4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID163527811
Molecular FormulaC24H35NO5S
Molecular Weight449.61 g/mol
Exact Mass449.22
IUPAC Name(4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC=C1CCC/C(C)=C\C[C@@H](c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C24H35NO5S/c1-14-8-7-9-15(2)22(28)16(3)23(29)24(5,6)20(26)12-21(27)30-19(11-10-14)18-13-31-17(4)25-18/h10,13,16,19-20,22,26,28H,2,7-9,11-12H2,1,3-6H3/b14-10-/t16-,19+,20+,22+/m1/s1
InChIKeyDQGZGFGGHJVTDV-NCSLCJOFSA-N
XLogP4.46
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione (CID 163527811) is (4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione is C=C1CCC/C(C)=C\C[C@@H](c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O.
What is the InChIKey of (4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is DQGZGFGGHJVTDV-NCSLCJOFSA-N. The full InChI is InChI=1S/C24H35NO5S/c1-14-8-7-9-15(2)22(28)16(3)23(29)24(5,6)20(26)12-21(27)30-19(11-10-14)18-13-31-17(4)25-18/h10,13,16,19-20,22,26,28H,2,7-9,11-12H2,1,3-6H3/b14-10-/t16-,19+,20+,22+/m1/s1.
What are the key properties of (4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 449.61 g/mol, XLogP of 4.46, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8R,13Z,16S)-4,8-dihydroxy-5,5,7,13-tetramethyl-9-methylidene-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 163527811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).