(4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one

C41H72INO5SSi2 — CID 44538656

About (4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one

(4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one (PubChem CID 44538656) has the molecular formula C41H72INO5SSi2 and a molecular weight of 874.17 g/mol. Its IUPAC name is (4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one.

Molecular Properties

• Compound Name: (4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one
• PubChem CID: 44538656
• Molecular Formula: C41H72INO5SSi2
• Molecular Weight: 874.17 g/mol
• Exact Mass: 873.37
• IUPAC Name: (4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one
• SMILES: C=CC[C@@]1(C)C(O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC/C(CI)=C\C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C41H72INO5SSi2/c1-17-23-41(12)35(47-50(13,14)39(6,7)8)25-36(44)46-34(29(3)24-33-27-49-31(5)43-33)22-21-32(26-42)20-18-19-28(2)37(30(4)38(41)45)48-51(15,16)40(9,10)11/h17,21,24,27-28,30,34-35,37-38,45H,1,18-20,22-23,25-26H2,2-16H3/b29-24+,32-21+/t28-,30+,34-,35-,37-,38?,41+/m0/s1
• InChIKey: CUIBICZIICBTNT-FIJGIBNHSA-N
• XLogP: 12.09
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.17
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one?

The IUPAC name of (4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one (CID 44538656) is (4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one.

What is the SMILES notation for (4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one?

The canonical SMILES for (4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one is C=CC[C@@]1(C)C(O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC/C(CI)=C\C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one?

The InChIKey is CUIBICZIICBTNT-FIJGIBNHSA-N. The full InChI is InChI=1S/C41H72INO5SSi2/c1-17-23-41(12)35(47-50(13,14)39(6,7)8)25-36(44)46-34(29(3)24-33-27-49-31(5)43-33)22-21-32(26-42)20-18-19-28(2)37(30(4)38(41)45)48-51(15,16)40(9,10)11/h17,21,24,27-28,30,34-35,37-38,45H,1,18-20,22-23,25-26H2,2-16H3/b29-24+,32-21+/t28-,30+,34-,35-,37-,38?,41+/m0/s1.

What are the key properties of (4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one?

(4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one has a molecular weight of 874.17 g/mol, XLogP of 12.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,7S,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-13-(iodomethyl)-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-prop-2-enyl-1-oxacyclohexadec-13-en-2-one is sourced from PubChem (CID 44538656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).