(4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione

C30H45NO3S — CID 91016806

About (4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione

(4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione (PubChem CID 91016806) has the molecular formula C30H45NO3S and a molecular weight of 499.76 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
• PubChem CID: 91016806
• Molecular Formula: C30H45NO3S
• Molecular Weight: 499.76 g/mol
• Exact Mass: 499.31
• IUPAC Name: (4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
• SMILES: CCC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](C)[C@@H](C)CC=C1
• InChI: InChI=1S/C30H45NO3S/c1-10-25-13-11-12-19(2)22(5)23(6)29(33)30(8,9)21(4)17-28(32)34-27(15-14-25)20(3)16-26-18-35-24(7)31-26/h11,13-14,16,18-19,21-23,27H,10,12,15,17H2,1-9H3/b13-11?,20-16+,25-14?/t19-,21-,22-,23+,27-/m0/s1
• InChIKey: WQLQJNHCBVUINQ-QQUCQHKRSA-N
• XLogP: 7.98
• TPSA: 56.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.76
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione (CID 91016806) is (4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione is CCC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](C)[C@@H](C)CC=C1.

What is the InChIKey of (4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione?

The InChIKey is WQLQJNHCBVUINQ-QQUCQHKRSA-N. The full InChI is InChI=1S/C30H45NO3S/c1-10-25-13-11-12-19(2)22(5)23(6)29(33)30(8,9)21(4)17-28(32)34-27(15-14-25)20(3)16-26-18-35-24(7)31-26/h11,13-14,16,18-19,21-23,27H,10,12,15,17H2,1-9H3/b13-11?,20-16+,25-14?/t19-,21-,22-,23+,27-/m0/s1.

What are the key properties of (4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione?

(4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione has a molecular weight of 499.76 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 91016806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).