(4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione

C28H42ClNO5S — CID 22871147

IUPAC(4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCCC[C@H]1C(=O)C(C)(C)[C@H](O)CC(=O)O[C@H](/C(Cl)=C/c2csc(C)n2)C/C=C(/C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C28H42ClNO5S/c1-7-9-21-26(33)18(3)11-8-10-17(2)12-13-23(22(29)14-20-16-36-19(4)30-20)35-25(32)15-24(31)28(5,6)27(21)34/h12,14,16,18,21,23-24,26,31,33H,7-11,13,15H2,1-6H3/b17-12-,22-14-/t18-,21+,23-,24+,26-/m0/s1
InChIKeyHHQNGMSGRKPMFB-YKUDQNEVSA-N
MW540.17 g/mol
LogP6.22
Rot. Bonds4

About (4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione

(4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 22871147) has the molecular formula C28H42ClNO5S and a molecular weight of 540.17 g/mol. Its IUPAC name is (4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID22871147
Molecular FormulaC28H42ClNO5S
Molecular Weight540.17 g/mol
Exact Mass539.25
IUPAC Name(4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCCC[C@H]1C(=O)C(C)(C)[C@H](O)CC(=O)O[C@H](/C(Cl)=C/c2csc(C)n2)C/C=C(/C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C28H42ClNO5S/c1-7-9-21-26(33)18(3)11-8-10-17(2)12-13-23(22(29)14-20-16-36-19(4)30-20)35-25(32)15-24(31)28(5,6)27(21)34/h12,14,16,18,21,23-24,26,31,33H,7-11,13,15H2,1-6H3/b17-12-,22-14-/t18-,21+,23-,24+,26-/m0/s1
InChIKeyHHQNGMSGRKPMFB-YKUDQNEVSA-N
XLogP6.22
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.17
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

(4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10325026
(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
(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
(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
(4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 135271235
(4S,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10345698
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10141722
(4S,7R,8S,9S,16S)-16-[1-chloro-2-[2-(hydroxymethyl)-1,3-oxazol-4-yl]ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 90732215
(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
(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
(1S,3S,7S,10R,11S,12S,16S)-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87798265
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(Z)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10118224

Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 22871147) is (4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione is CCC[C@H]1C(=O)C(C)(C)[C@H](O)CC(=O)O[C@H](/C(Cl)=C/c2csc(C)n2)C/C=C(/C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of (4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is HHQNGMSGRKPMFB-YKUDQNEVSA-N. The full InChI is InChI=1S/C28H42ClNO5S/c1-7-9-21-26(33)18(3)11-8-10-17(2)12-13-23(22(29)14-20-16-36-19(4)30-20)35-25(32)15-24(31)28(5,6)27(21)34/h12,14,16,18,21,23-24,26,31,33H,7-11,13,15H2,1-6H3/b17-12-,22-14-/t18-,21+,23-,24+,26-/m0/s1.
What are the key properties of (4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 540.17 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 22871147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).