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

C30H42N2O6S — CID 90748802

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

(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(1,3-oxazol-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 90748802) has the molecular formula C30H42N2O6S and a molecular weight of 558.74 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(1,3-oxazol-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(1,3-oxazol-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 90748802
• Molecular Formula: C30H42N2O6S
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.28
• IUPAC Name: (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(1,3-oxazol-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: CC(=Cc1csc(C)n1)[C@@H]1CC=C(Cc2ncco2)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C30H42N2O6S/c1-18-8-7-9-22(15-26-31-12-13-37-26)10-11-24(19(2)14-23-17-39-21(4)32-23)38-27(34)16-25(33)30(5,6)29(36)20(3)28(18)35/h10,12-14,17-18,20,24-25,28,33,35H,7-9,11,15-16H2,1-6H3/t18-,20+,24-,25-,28-/m0/s1
• InChIKey: XKXYNUVUCJVVAE-PJYXYGMESA-N
• XLogP: 5.48
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(1,3-oxazol-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(1,3-oxazol-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione (CID 90748802) is (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(1,3-oxazol-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(1,3-oxazol-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(1,3-oxazol-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione is CC(=Cc1csc(C)n1)[C@@H]1CC=C(Cc2ncco2)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

What is the InChIKey of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(1,3-oxazol-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is XKXYNUVUCJVVAE-PJYXYGMESA-N. The full InChI is InChI=1S/C30H42N2O6S/c1-18-8-7-9-22(15-26-31-12-13-37-26)10-11-24(19(2)14-23-17-39-21(4)32-23)38-27(34)16-25(33)30(5,6)29(36)20(3)28(18)35/h10,12-14,17-18,20,24-25,28,33,35H,7-9,11,15-16H2,1-6H3/t18-,20+,24-,25-,28-/m0/s1.

What are the key properties of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(1,3-oxazol-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(1,3-oxazol-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 558.74 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(1,3-oxazol-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 90748802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).