(4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione

C33H53NO5SSi — CID 70803671

IUPAC(4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)OC(/C(C)=C/c2csc(C)n2)C/C=C(/C)C/C=C/C(C)C(O)C(C)C(=O)C1(C)C
InChIInChI=1S/C33H53NO5SSi/c1-11-41(12-2,13-3)39-29-20-30(35)38-28(24(6)19-27-21-40-26(8)34-27)18-17-22(4)15-14-16-23(5)31(36)25(7)32(37)33(29,9)10/h14,16-17,19,21,23,25,28-29,31,36H,11-13,15,18,20H2,1-10H3/b16-14+,22-17-,24-19+/t23?,25?,28?,29-,31?/m0/s1
InChIKeyOPAQMONDKCJQRX-BSIWPBRISA-N
MW603.94 g/mol
LogP8.07
Rot. Bonds7

About (4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 70803671) has the molecular formula C33H53NO5SSi and a molecular weight of 603.94 g/mol. Its IUPAC name is (4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID70803671
Molecular FormulaC33H53NO5SSi
Molecular Weight603.94 g/mol
Exact Mass603.34
IUPAC Name(4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)OC(/C(C)=C/c2csc(C)n2)C/C=C(/C)C/C=C/C(C)C(O)C(C)C(=O)C1(C)C
InChIInChI=1S/C33H53NO5SSi/c1-11-41(12-2,13-3)39-29-20-30(35)38-28(24(6)19-27-21-40-26(8)34-27)18-17-22(4)15-14-16-23(5)31(36)25(7)32(37)33(29,9)10/h14,16-17,19,21,23,25,28-29,31,36H,11-13,15,18,20H2,1-10H3/b16-14+,22-17-,24-19+/t23?,25?,28?,29-,31?/m0/s1
InChIKeyOPAQMONDKCJQRX-BSIWPBRISA-N
XLogP8.07
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.94
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 70803671) is (4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione is CC[Si](CC)(CC)O[C@H]1CC(=O)OC(/C(C)=C/c2csc(C)n2)C/C=C(/C)C/C=C/C(C)C(O)C(C)C(=O)C1(C)C.
What is the InChIKey of (4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is OPAQMONDKCJQRX-BSIWPBRISA-N. The full InChI is InChI=1S/C33H53NO5SSi/c1-11-41(12-2,13-3)39-29-20-30(35)38-28(24(6)19-27-21-40-26(8)34-27)18-17-22(4)15-14-16-23(5)31(36)25(7)32(37)33(29,9)10/h14,16-17,19,21,23,25,28-29,31,36H,11-13,15,18,20H2,1-10H3/b16-14+,22-17-,24-19+/t23?,25?,28?,29-,31?/m0/s1.
What are the key properties of (4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 603.94 g/mol, XLogP of 8.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 70803671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).