(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

C26H38INO6S — CID 142083739

IUPAC(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/C[C@@H](/C(C)=C/c2csc(CO)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](I)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C26H38INO6S/c1-15-7-6-8-16(2)24(32)23(27)25(33)26(4,5)20(30)12-22(31)34-19(10-9-15)17(3)11-18-14-35-21(13-29)28-18/h9,11,14,16,19-20,23-24,29-30,32H,6-8,10,12-13H2,1-5H3/b15-9-,17-11+/t16-,19-,20-,23+,24-/m0/s1
InChIKeyRESOSXUUJLZPSW-VZYHVBDVSA-N
MW619.56 g/mol
LogP4.62
Rot. Bonds3

About (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 142083739) has the molecular formula C26H38INO6S and a molecular weight of 619.56 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID142083739
Molecular FormulaC26H38INO6S
Molecular Weight619.56 g/mol
Exact Mass619.15
IUPAC Name(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/C[C@@H](/C(C)=C/c2csc(CO)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](I)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C26H38INO6S/c1-15-7-6-8-16(2)24(32)23(27)25(33)26(4,5)20(30)12-22(31)34-19(10-9-15)17(3)11-18-14-35-21(13-29)28-18/h9,11,14,16,19-20,23-24,29-30,32H,6-8,10,12-13H2,1-5H3/b15-9-,17-11+/t16-,19-,20-,23+,24-/m0/s1
InChIKeyRESOSXUUJLZPSW-VZYHVBDVSA-N
XLogP4.62
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.56
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 142083739) is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/C[C@@H](/C(C)=C/c2csc(CO)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](I)[C@@H](O)[C@@H](C)CCC1.
What is the InChIKey of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is RESOSXUUJLZPSW-VZYHVBDVSA-N. The full InChI is InChI=1S/C26H38INO6S/c1-15-7-6-8-16(2)24(32)23(27)25(33)26(4,5)20(30)12-22(31)34-19(10-9-15)17(3)11-18-14-35-21(13-29)28-18/h9,11,14,16,19-20,23-24,29-30,32H,6-8,10,12-13H2,1-5H3/b15-9-,17-11+/t16-,19-,20-,23+,24-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 619.56 g/mol, XLogP of 4.62, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7-iodo-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 142083739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).