4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione

C27H42N2O5S — CID 74956294

About 4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione

4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione (PubChem CID 74956294) has the molecular formula C27H42N2O5S and a molecular weight of 506.71 g/mol. Its IUPAC name is 4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: 4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione
• PubChem CID: 74956294
• Molecular Formula: C27H42N2O5S
• Molecular Weight: 506.71 g/mol
• Exact Mass: 506.28
• IUPAC Name: 4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione
• SMILES: CC1=CC(C(O)C(C)=Cc2csc(C)n2)NC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1
• InChI: InChI=1S/C27H42N2O5S/c1-15-9-8-10-16(2)24(32)18(4)26(34)27(6,7)22(30)13-23(31)29-21(11-15)25(33)17(3)12-20-14-35-19(5)28-20/h11-12,14,16,18,21-22,24-25,30,32-33H,8-10,13H2,1-7H3,(H,29,31)
• InChIKey: VPEZYDDJKBNYGP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 119.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.71
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
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 4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione?

The IUPAC name of 4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione (CID 74956294) is 4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione.

What is the SMILES notation for 4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione?

The canonical SMILES for 4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione is CC1=CC(C(O)C(C)=Cc2csc(C)n2)NC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1.

What is the InChIKey of 4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione?

The InChIKey is VPEZYDDJKBNYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O5S/c1-15-9-8-10-16(2)24(32)18(4)26(34)27(6,7)22(30)13-23(31)29-21(11-15)25(33)17(3)12-20-14-35-19(5)28-20/h11-12,14,16,18,21-22,24-25,30,32-33H,8-10,13H2,1-7H3,(H,29,31).

What are the key properties of 4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione?

4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione has a molecular weight of 506.71 g/mol, XLogP of 3.81, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione is sourced from PubChem (CID 74956294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).