(7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane

C32H55NO5S — CID 142880353

IUPAC(7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane
SMILESC/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)CCC(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.CC(C)C.CO
InChIInChI=1S/C27H41NO4S.C4H10.CH4O/c1-17-9-8-10-18(2)25(30)20(4)26(31)27(6,7)14-13-24(29)32-23(12-11-17)19(3)15-22-16-33-21(5)28-22;1-4(2)3;1-2/h11,15-16,18,20,23,25,30H,8-10,12-14H2,1-7H3;4H,1-3H3;2H,1H3/b17-11-,19-15+;;/t18-,20+,23-,25-;;/m0../s1
InChIKeySYUYHQJLBLPZHH-KPOHZJGNSA-N
MW565.86 g/mol
LogP7.57
Rot. Bonds2

About (7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane

(7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane (PubChem CID 142880353) has the molecular formula C32H55NO5S and a molecular weight of 565.86 g/mol. Its IUPAC name is (7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane.

Molecular Properties

Compound Name(7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane
PubChem CID142880353
Molecular FormulaC32H55NO5S
Molecular Weight565.86 g/mol
Exact Mass565.38
IUPAC Name(7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane
SMILESC/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)CCC(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.CC(C)C.CO
InChIInChI=1S/C27H41NO4S.C4H10.CH4O/c1-17-9-8-10-18(2)25(30)20(4)26(31)27(6,7)14-13-24(29)32-23(12-11-17)19(3)15-22-16-33-21(5)28-22;1-4(2)3;1-2/h11,15-16,18,20,23,25,30H,8-10,12-14H2,1-7H3;4H,1-3H3;2H,1H3/b17-11-,19-15+;;/t18-,20+,23-,25-;;/m0../s1
InChIKeySYUYHQJLBLPZHH-KPOHZJGNSA-N
XLogP7.57
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.86
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane with MolForge

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Related Compounds

(7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 177423867
(7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 163432154
(4S,7R,8S,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-oxacyclohexadec-13-ene-2,6-dione
CID 59104617
(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-oxacyclohexadec-13-ene-2,6-dione
CID 59077231
(4R,7S,8R,9S,16R)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 169410170
8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione
CID 85422210
(1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione
CID 44538347
(16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione
CID 142225308
(9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one
CID 68875783
[(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate
CID 143690653
(5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione
CID 70830453
(5S,9S,11Z,16S,17S,18R)-18-ethyl-5,17-dihydroxy-12,16-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8-oxaspiro[3.15]nonadec-11-ene-7,19-dione
CID 11504530

Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane?
The IUPAC name of (7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane (CID 142880353) is (7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane.
What is the SMILES notation for (7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane?
The canonical SMILES for (7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane is C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)CCC(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.CC(C)C.CO.
What is the InChIKey of (7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane?
The InChIKey is SYUYHQJLBLPZHH-KPOHZJGNSA-N. The full InChI is InChI=1S/C27H41NO4S.C4H10.CH4O/c1-17-9-8-10-18(2)25(30)20(4)26(31)27(6,7)14-13-24(29)32-23(12-11-17)19(3)15-22-16-33-21(5)28-22;1-4(2)3;1-2/h11,15-16,18,20,23,25,30H,8-10,12-14H2,1-7H3;4H,1-3H3;2H,1H3/b17-11-,19-15+;;/t18-,20+,23-,25-;;/m0../s1.
What are the key properties of (7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane?
(7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane has a molecular weight of 565.86 g/mol, XLogP of 7.57, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane is sourced from PubChem (CID 142880353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).