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

C24H37NO5S — CID 10718437

IUPAC(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/C[C@@H](c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C24H37NO5S/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/h10,13,15-16,19-20,22,26,28H,7-9,11-12H2,1-6H3/b14-10-/t15-,16+,19-,20-,22-/m0/s1
InChIKeyZGLSYLUASXYPNI-YSBXXLSISA-N
MW451.63 g/mol
LogP4.54
Rot. Bonds1

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

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 10718437) has the molecular formula C24H37NO5S and a molecular weight of 451.63 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID10718437
Molecular FormulaC24H37NO5S
Molecular Weight451.63 g/mol
Exact Mass451.24
IUPAC Name(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/C[C@@H](c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C24H37NO5S/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/h10,13,15-16,19-20,22,26,28H,7-9,11-12H2,1-6H3/b14-10-/t15-,16+,19-,20-,22-/m0/s1
InChIKeyZGLSYLUASXYPNI-YSBXXLSISA-N
XLogP4.54
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

Epothilone D
CID 447865
Epothilone C
CID 9891226
(4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 10278051
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 6520114
9-Oxoepothilone D
CID 11191366
Kos-1584
CID 6918835
(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 145988623
14-methoxy-epothilone D
CID 44225568
(4S,7R,8S,9S,10R,13Z,16S)-4,8-dihydroxy-5,5,7,9,10,13-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 52950823
Epothilone E
CID 9806341
Epothilone C6
CID 9826235
Epothilone C3
CID 9912251

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione (CID 10718437) is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/C[C@@H](c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.
What is the InChIKey of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is ZGLSYLUASXYPNI-YSBXXLSISA-N. The full InChI is InChI=1S/C24H37NO5S/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/h10,13,15-16,19-20,22,26,28H,7-9,11-12H2,1-6H3/b14-10-/t15-,16+,19-,20-,22-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 451.63 g/mol, XLogP of 4.54, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 10718437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).