(2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one

C27H41NO5S — CID 58760979

IUPAC(2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one
SMILESC/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)O[C@@H](O)CC(O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C1
InChIInChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8,10-11,13,15,17,19,22-25,29-31H,9,12,14H2,1-7H3/b10-8+,16-11-,18-13+/t17-,19+,22-,23?,24+,25-/m0/s1
InChIKeyWRMMVJGDCFPGKW-QHHDUSHRSA-N
MW491.69 g/mol
LogP4.83
Rot. Bonds2

About (2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one

(2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one (PubChem CID 58760979) has the molecular formula C27H41NO5S and a molecular weight of 491.69 g/mol. Its IUPAC name is (2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one.

Molecular Properties

Compound Name(2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one
PubChem CID58760979
Molecular FormulaC27H41NO5S
Molecular Weight491.69 g/mol
Exact Mass491.27
IUPAC Name(2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one
SMILESC/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)O[C@@H](O)CC(O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C1
InChIInChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8,10-11,13,15,17,19,22-25,29-31H,9,12,14H2,1-7H3/b10-8+,16-11-,18-13+/t17-,19+,22-,23?,24+,25-/m0/s1
InChIKeyWRMMVJGDCFPGKW-QHHDUSHRSA-N
XLogP4.83
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.69
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one with MolForge

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Related Compounds

(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
(4S,7R,8S,9S,10Z,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10Z,13Z,16S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,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-oxacyclohexadeca-10,13-diene-2,6-dione
CID 160842066
(4S,7R,8S,9S,10E,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-10-ene-2,6-dione
CID 58810580
(7S,10R,11S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
CID 89109858
[(4S,7R,8S,9S,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-oxacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate
CID 123887099
(4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione
CID 59097767
(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,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 70803679
(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
(2E,9S,12R,13R,14R)-9,13-dihydroxy-10,10,12,14-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-oxabicyclo[14.1.0]heptadec-2-ene-7,11-dione
CID 10368278
(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

Frequently Asked Questions

What is the IUPAC name of (2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one?
The IUPAC name of (2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one (CID 58760979) is (2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one.
What is the SMILES notation for (2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one?
The canonical SMILES for (2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one is C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)O[C@@H](O)CC(O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C1.
What is the InChIKey of (2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one?
The InChIKey is WRMMVJGDCFPGKW-QHHDUSHRSA-N. The full InChI is InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8,10-11,13,15,17,19,22-25,29-31H,9,12,14H2,1-7H3/b10-8+,16-11-,18-13+/t17-,19+,22-,23?,24+,25-/m0/s1.
What are the key properties of (2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one?
(2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one has a molecular weight of 491.69 g/mol, XLogP of 4.83, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one is sourced from PubChem (CID 58760979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).