(4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

C27H41NO6S — CID 90746058

About (4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 90746058) has the molecular formula C27H41NO6S and a molecular weight of 507.69 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 90746058
• Molecular Formula: C27H41NO6S
• Molecular Weight: 507.69 g/mol
• Exact Mass: 507.27
• IUPAC Name: (4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: CC1=CC[C@@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1O
• InChI: InChI=1S/C27H41NO6S/c1-15-9-11-22(17(3)12-20-14-35-19(5)28-20)34-24(31)13-23(30)27(6,7)26(33)18(4)25(32)16(2)8-10-21(15)29/h9,12,14,16,18,21-23,25,29-30,32H,8,10-11,13H2,1-7H3/t16-,18+,21?,22-,23-,25-/m0/s1
• InChIKey: OVTIAJMULHNXIE-CDLULSSXSA-N
• XLogP: 4.24
• TPSA: 116.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.69
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 90746058) is (4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is CC1=CC[C@@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1O.

What is the InChIKey of (4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is OVTIAJMULHNXIE-CDLULSSXSA-N. The full InChI is InChI=1S/C27H41NO6S/c1-15-9-11-22(17(3)12-20-14-35-19(5)28-20)34-24(31)13-23(30)27(6,7)26(33)18(4)25(32)16(2)8-10-21(15)29/h9,12,14,16,18,21-23,25,29-30,32H,8,10-11,13H2,1-7H3/t16-,18+,21?,22-,23-,25-/m0/s1.

What are the key properties of (4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

(4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 507.69 g/mol, XLogP of 4.24, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 90746058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).