(4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione

C28H42N2O4S — CID 91385343

About (4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione

(4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione (PubChem CID 91385343) has the molecular formula C28H42N2O4S and a molecular weight of 502.72 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione
• PubChem CID: 91385343
• Molecular Formula: C28H42N2O4S
• Molecular Weight: 502.72 g/mol
• Exact Mass: 502.29
• IUPAC Name: (4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione
• SMILES: CC1=CC[C@@H](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@@H](C)CC=C1
• InChI: InChI=1S/C28H42N2O4S/c1-17-10-9-11-18(2)26(33)20(4)27(34)28(6,7)24(31)15-25(32)30(8)23(13-12-17)19(3)14-22-16-35-21(5)29-22/h9-10,12,14,16,18,20,23-24,26,31,33H,11,13,15H2,1-8H3/t18-,20+,23-,24-,26-/m0/s1
• InChIKey: JAXAKKVOIYOPSU-ZPKBZZNZSA-N
• XLogP: 4.96
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.72
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione (CID 91385343) is (4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione is CC1=CC[C@@H](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@@H](C)CC=C1.

What is the InChIKey of (4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione?

The InChIKey is JAXAKKVOIYOPSU-ZPKBZZNZSA-N. The full InChI is InChI=1S/C28H42N2O4S/c1-17-10-9-11-18(2)26(33)20(4)27(34)28(6,7)24(31)15-25(32)30(8)23(13-12-17)19(3)14-22-16-35-21(5)29-22/h9-10,12,14,16,18,20,23-24,26,31,33H,11,13,15H2,1-8H3/t18-,20+,23-,24-,26-/m0/s1.

What are the key properties of (4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione?

(4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione has a molecular weight of 502.72 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,16S)-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-azacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 91385343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).