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

C27H43NO5S — CID 129120456

IUPAC(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCc1nc(CC(C)(C)[C@@H]2C/C=C\CCC[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C27H43NO5S/c1-17-12-10-8-9-11-13-22(26(4,5)15-20-16-34-19(3)28-20)33-23(30)14-21(29)27(6,7)25(32)18(2)24(17)31/h9,11,16-18,21-22,24,29,31H,8,10,12-15H2,1-7H3/b11-9-/t17-,18-,21-,22-,24+/m0/s1
InChIKeyYLCGVANSEGMCDM-IXIGDRCWSA-N
MW493.71 g/mol
LogP5.04
Rot. Bonds3

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

(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 129120456) has the molecular formula C27H43NO5S and a molecular weight of 493.71 g/mol. Its IUPAC name is (4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID129120456
Molecular FormulaC27H43NO5S
Molecular Weight493.71 g/mol
Exact Mass493.29
IUPAC Name(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCc1nc(CC(C)(C)[C@@H]2C/C=C\CCC[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C27H43NO5S/c1-17-12-10-8-9-11-13-22(26(4,5)15-20-16-34-19(3)28-20)33-23(30)14-21(29)27(6,7)25(32)18(2)24(17)31/h9,11,16-18,21-22,24,29,31H,8,10,12-15H2,1-7H3/b11-9-/t17-,18-,21-,22-,24+/m0/s1
InChIKeyYLCGVANSEGMCDM-IXIGDRCWSA-N
XLogP5.04
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.71
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 129120456) is (4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is Cc1nc(CC(C)(C)[C@@H]2C/C=C\CCC[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1.
What is the InChIKey of (4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is YLCGVANSEGMCDM-IXIGDRCWSA-N. The full InChI is InChI=1S/C27H43NO5S/c1-17-12-10-8-9-11-13-22(26(4,5)15-20-16-34-19(3)28-20)33-23(30)14-21(29)27(6,7)25(32)18(2)24(17)31/h9,11,16-18,21-22,24,29,31H,8,10,12-15H2,1-7H3/b11-9-/t17-,18-,21-,22-,24+/m0/s1.
What are the key properties of (4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 493.71 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 129120456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).