(1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione

C40H69NO5SSi2 — CID 91413785

About (1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione

(1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione (PubChem CID 91413785) has the molecular formula C40H69NO5SSi2 and a molecular weight of 732.23 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione
• PubChem CID: 91413785
• Molecular Formula: C40H69NO5SSi2
• Molecular Weight: 732.23 g/mol
• Exact Mass: 731.44
• IUPAC Name: (1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione
• SMILES: CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2C[C@]2(C)C=CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
• InChI: InChI=1S/C40H69NO5SSi2/c1-26-19-18-20-40(13)24-30(40)22-32(27(2)21-31-25-47-29(4)41-31)44-34(42)23-33(45-48(14,15)37(5,6)7)39(11,12)36(43)28(3)35(26)46-49(16,17)38(8,9)10/h18,20-21,25-26,28,30,32-33,35H,19,22-24H2,1-17H3/t26-,28+,30+,32-,33-,35-,40-/m0/s1
• InChIKey: XIUYYCTWGMXMAL-NBPMKYESSA-N
• XLogP: 11.18
• TPSA: 74.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.23
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione?

The IUPAC name of (1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione (CID 91413785) is (1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione.

What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione?

The canonical SMILES for (1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione is CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2C[C@]2(C)C=CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.

What is the InChIKey of (1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione?

The InChIKey is XIUYYCTWGMXMAL-NBPMKYESSA-N. The full InChI is InChI=1S/C40H69NO5SSi2/c1-26-19-18-20-40(13)24-30(40)22-32(27(2)21-31-25-47-29(4)41-31)44-34(42)23-33(45-48(14,15)37(5,6)7)39(11,12)36(43)28(3)35(26)46-49(16,17)38(8,9)10/h18,20-21,25-26,28,30,32-33,35H,19,22-24H2,1-17H3/t26-,28+,30+,32-,33-,35-,40-/m0/s1.

What are the key properties of (1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione?

(1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione has a molecular weight of 732.23 g/mol, XLogP of 11.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione is sourced from PubChem (CID 91413785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).