(4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione

C28H43NO7S — CID 59097767

About (4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione

(4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione (PubChem CID 59097767) has the molecular formula C28H43NO7S and a molecular weight of 537.72 g/mol. Its IUPAC name is (4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione
• PubChem CID: 59097767
• Molecular Formula: C28H43NO7S
• Molecular Weight: 537.72 g/mol
• Exact Mass: 537.28
• IUPAC Name: (4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione
• SMILES: C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC(O)C(O)C1
• InChI: InChI=1S/C28H43NO7S/c1-15-8-9-23(16(2)11-20-14-37-19(5)29-20)36-25(33)13-24(32)28(6,7)27(35)18(4)26(34)17(3)12-22(31)21(30)10-15/h8,11,14,17-18,21-24,26,30-32,34H,9-10,12-13H2,1-7H3/b15-8-,16-11+/t17-,18+,21?,22?,23-,24-,26-/m0/s1
• InChIKey: BGWKFQIGRNYFMH-KKTJXKEISA-N
• XLogP: 3.60
• TPSA: 137.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.72
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
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,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione (CID 59097767) is (4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione is C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC(O)C(O)C1.

What is the InChIKey of (4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione?

The InChIKey is BGWKFQIGRNYFMH-KKTJXKEISA-N. The full InChI is InChI=1S/C28H43NO7S/c1-15-8-9-23(16(2)11-20-14-37-19(5)29-20)36-25(33)13-24(32)28(6,7)27(35)18(4)26(34)17(3)12-22(31)21(30)10-15/h8,11,14,17-18,21-24,26,30-32,34H,9-10,12-13H2,1-7H3/b15-8-,16-11+/t17-,18+,21?,22?,23-,24-,26-/m0/s1.

What are the key properties of (4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione?

(4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione has a molecular weight of 537.72 g/mol, XLogP of 3.60, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione is sourced from PubChem (CID 59097767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).