(4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione

C28H42N2O5S — CID 90935710

About (4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione

(4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione (PubChem CID 90935710) has the molecular formula C28H42N2O5S and a molecular weight of 518.72 g/mol. Its IUPAC name is (4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione.

Molecular Properties

• Compound Name: (4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione
• PubChem CID: 90935710
• Molecular Formula: C28H42N2O5S
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.28
• IUPAC Name: (4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione
• SMILES: CC1=CCC(C(C)=Cc2csc(C)n2)N(C)C(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)C(C)C(=O)CC1
• InChI: InChI=1S/C28H42N2O5S/c1-16-9-11-22(17(2)13-21-15-36-20(5)29-21)30(8)25(33)14-24(32)28(6,7)27(35)19(4)26(34)18(3)23(31)12-10-16/h9,13,15,18-19,22,24,26,32,34H,10-12,14H2,1-8H3/t18?,19-,22?,24+,26+/m1/s1
• InChIKey: PEUDCVGIPZHMRB-PPBYKXKKSA-N
• XLogP: 4.36
• TPSA: 107.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione?

The IUPAC name of (4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione (CID 90935710) is (4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione.

What is the SMILES notation for (4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione?

The canonical SMILES for (4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione is CC1=CCC(C(C)=Cc2csc(C)n2)N(C)C(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)C(C)C(=O)CC1.

What is the InChIKey of (4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione?

The InChIKey is PEUDCVGIPZHMRB-PPBYKXKKSA-N. The full InChI is InChI=1S/C28H42N2O5S/c1-16-9-11-22(17(2)13-21-15-36-20(5)29-21)30(8)25(33)14-24(32)28(6,7)27(35)19(4)26(34)18(3)23(31)12-10-16/h9,13,15,18-19,22,24,26,32,34H,10-12,14H2,1-8H3/t18?,19-,22?,24+,26+/m1/s1.

What are the key properties of (4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione?

(4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione has a molecular weight of 518.72 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione is sourced from PubChem (CID 90935710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).