(4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one

C₆₄H₁₀₆N₂O₈S₄Si₂ — CID 158547975

About (4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one

(4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one (PubChem CID 158547975) has the molecular formula C₆₄H₁₀₆N₂O₈S₄Si₂ and a molecular weight of 1216.00 g/mol. Its IUPAC name is (4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one.

Molecular Properties

• Compound Name: (4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one
• PubChem CID: 158547975
• Molecular Formula: C₆₄H₁₀₆N₂O₈S₄Si₂
• Molecular Weight: 1216.00 g/mol
• Exact Mass: 1214.64
• IUPAC Name: (4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one
• SMILES: C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@@H](O)C(C)(C)S[C@H](C)[C@@H](O)[C@@H](C)/C=C\C1.C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)S[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\C1
• InChI: InChI=1S/C38H67NO4S2Si2.C26H39NO4S2/c1-26-19-18-20-27(2)35(43-47(16,17)37(9,10)11)29(4)45-38(12,13)33(42-46(14,15)36(6,7)8)24-34(40)41-32(22-21-26)28(3)23-31-25-44-30(5)39-31;1-16-9-8-10-17(2)25(30)19(4)33-26(6,7)23(28)14-24(29)31-22(12-11-16)18(3)13-21-15-32-20(5)27-21/h18,20-21,23,25,27,29,32-33,35H,19,22,24H2,1-17H3;8,10-11,13,15,17,19,22-23,25,28,30H,9,12,14H2,1-7H3/b20-18-,26-21-,28-23+;10-8-,16-11-,18-13+/t27-,29+,32-,33+,35-;17-,19+,22-,23+,25-/m00/s1
• InChIKey: HPJCMDVVJUAXMY-DYDMOJKPSA-N
• XLogP: 17.48
• TPSA: 137.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.00
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 (4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one?

The IUPAC name of (4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one (CID 158547975) is (4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one.

What is the SMILES notation for (4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one?

The canonical SMILES for (4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one is C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@@H](O)C(C)(C)S[C@H](C)[C@@H](O)[C@@H](C)/C=C\C1.C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)S[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\C1.

What is the InChIKey of (4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one?

The InChIKey is HPJCMDVVJUAXMY-DYDMOJKPSA-N. The full InChI is InChI=1S/C38H67NO4S2Si2.C26H39NO4S2/c1-26-19-18-20-27(2)35(43-47(16,17)37(9,10)11)29(4)45-38(12,13)33(42-46(14,15)36(6,7)8)24-34(40)41-32(22-21-26)28(3)23-31-25-44-30(5)39-31;1-16-9-8-10-17(2)25(30)19(4)33-26(6,7)23(28)14-24(29)31-22(12-11-16)18(3)13-21-15-32-20(5)27-21/h18,20-21,23,25,27,29,32-33,35H,19,22,24H2,1-17H3;8,10-11,13,15,17,19,22-23,25,28,30H,9,12,14H2,1-7H3/b20-18-,26-21-,28-23+;10-8-,16-11-,18-13+/t27-,29+,32-,33+,35-;17-,19+,22-,23+,25-/m00/s1.

What are the key properties of (4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one?

(4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one has a molecular weight of 1216.00 g/mol, XLogP of 17.48, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,8S,9S,10Z,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one;(4R,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadeca-10,13-dien-2-one is sourced from PubChem (CID 158547975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158547975 — identifiers, structure, computed properties (public domain)

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