(4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane

C29H45NO4S — CID 90906402

IUPAC(4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane
SMILESCC1=C\C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)CC(=O)[C@H](C)[C@@H](C)[C@@H](C)C\C=C\1.CCC
InChIInChI=1S/C26H37NO4S.C3H8/c1-16-8-7-9-17(2)19(4)20(5)24(29)13-23(28)14-26(30)31-25(11-10-16)18(3)12-22-15-32-21(6)27-22;1-3-2/h7-8,10,12,15,17,19-20,23,25,28H,9,11,13-14H2,1-6H3;3H2,1-2H3/b8-7+,16-10+,18-12+;/t17-,19-,20+,23+,25-;/m0./s1
InChIKeyXOBYXGLUUUGGJR-UFOADLMSSA-N
MW503.75 g/mol
LogP7.10
Rot. Bonds2

About (4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane

(4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane (PubChem CID 90906402) has the molecular formula C29H45NO4S and a molecular weight of 503.75 g/mol. Its IUPAC name is (4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane.

Molecular Properties

Compound Name(4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane
PubChem CID90906402
Molecular FormulaC29H45NO4S
Molecular Weight503.75 g/mol
Exact Mass503.31
IUPAC Name(4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane
SMILESCC1=C\C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)CC(=O)[C@H](C)[C@@H](C)[C@@H](C)C\C=C\1.CCC
InChIInChI=1S/C26H37NO4S.C3H8/c1-16-8-7-9-17(2)19(4)20(5)24(29)13-23(28)14-26(30)31-25(11-10-16)18(3)12-22-15-32-21(6)27-22;1-3-2/h7-8,10,12,15,17,19-20,23,25,28H,9,11,13-14H2,1-6H3;3H2,1-2H3/b8-7+,16-10+,18-12+;/t17-,19-,20+,23+,25-;/m0./s1
InChIKeyXOBYXGLUUUGGJR-UFOADLMSSA-N
XLogP7.10
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.75
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane with MolForge

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Related Compounds

(4R,7S,8R,9R,11Z,13E,16R)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 22298383
(4S,7R,8S,9S,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 91016806
4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6,10-trione
CID 72968003
(4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 90786849
(4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione
CID 58594619
(4S,5S,7R,8S,9R,13Z,16S)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6,10-trione
CID 11237204
(4S,7R,8S,9S,10R,13Z,16S)-4,8,10-trihydroxy-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 163106366
(4S,7R,8S,9S,11E,13Z,16S)-8-hydroxy-4,5,5,7,9,13-hexamethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 59097732
(4S,7R,8S,9S)-4-hydroxy-5,5,7,8,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
CID 118476388
(4S,5S,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 21458166
(4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 21458181
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59887813

Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane?
The IUPAC name of (4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane (CID 90906402) is (4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane.
What is the SMILES notation for (4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane?
The canonical SMILES for (4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane is CC1=C\C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)CC(=O)[C@H](C)[C@@H](C)[C@@H](C)C\C=C\1.CCC.
What is the InChIKey of (4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane?
The InChIKey is XOBYXGLUUUGGJR-UFOADLMSSA-N. The full InChI is InChI=1S/C26H37NO4S.C3H8/c1-16-8-7-9-17(2)19(4)20(5)24(29)13-23(28)14-26(30)31-25(11-10-16)18(3)12-22-15-32-21(6)27-22;1-3-2/h7-8,10,12,15,17,19-20,23,25,28H,9,11,13-14H2,1-6H3;3H2,1-2H3/b8-7+,16-10+,18-12+;/t17-,19-,20+,23+,25-;/m0./s1.
What are the key properties of (4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane?
(4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane has a molecular weight of 503.75 g/mol, XLogP of 7.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane is sourced from PubChem (CID 90906402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).