17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione

C28H42N2O6S — CID 23521743

About 17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione

17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 23521743) has the molecular formula C28H42N2O6S and a molecular weight of 534.72 g/mol. Its IUPAC name is 17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 23521743
• Molecular Formula: C28H42N2O6S
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.28
• IUPAC Name: 17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC(=O)N1C2CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)OC(/C(C)=C/c3csc(C)n3)CC21
• InChI: InChI=1S/C28H42N2O6S/c1-15-9-8-10-21-22(30(21)19(5)31)12-23(16(2)11-20-14-37-18(4)29-20)36-25(33)13-24(32)28(6,7)27(35)17(3)26(15)34/h11,14-15,17,21-24,26,32,34H,8-10,12-13H2,1-7H3/b16-11+
• InChIKey: ORAGYCSXIZIJKI-LFIBNONCSA-N
• XLogP: 3.92
• TPSA: 116.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 23521743) is 17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is CC(=O)N1C2CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)OC(/C(C)=C/c3csc(C)n3)CC21.

What is the InChIKey of 17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is ORAGYCSXIZIJKI-LFIBNONCSA-N. The full InChI is InChI=1S/C28H42N2O6S/c1-15-9-8-10-21-22(30(21)19(5)31)12-23(16(2)11-20-14-37-18(4)29-20)36-25(33)13-24(32)28(6,7)27(35)17(3)26(15)34/h11,14-15,17,21-24,26,32,34H,8-10,12-13H2,1-7H3/b16-11+.

What are the key properties of 17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?

17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 534.72 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 23521743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).