(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

C28H43NO5S — CID 58594601

IUPAC(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/C(C)[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C28H43NO5S/c1-16-10-9-11-17(2)25(32)20(5)27(33)28(7,8)23(30)14-24(31)34-26(18(3)12-16)19(4)13-22-15-35-21(6)29-22/h12-13,15,17-18,20,23,25-26,30,32H,9-11,14H2,1-8H3/b16-12-,19-13+/t17-,18?,20+,23-,25-,26-/m0/s1
InChIKeyOUYNYIPEOCEALZ-KCLWMUHLSA-N
MW505.72 g/mol
LogP5.51
Rot. Bonds2

About (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 58594601) has the molecular formula C28H43NO5S and a molecular weight of 505.72 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID58594601
Molecular FormulaC28H43NO5S
Molecular Weight505.72 g/mol
Exact Mass505.29
IUPAC Name(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/C(C)[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C28H43NO5S/c1-16-10-9-11-17(2)25(32)20(5)27(33)28(7,8)23(30)14-24(31)34-26(18(3)12-16)19(4)13-22-15-35-21(6)29-22/h12-13,15,17-18,20,23,25-26,30,32H,9-11,14H2,1-8H3/b16-12-,19-13+/t17-,18?,20+,23-,25-,26-/m0/s1
InChIKeyOUYNYIPEOCEALZ-KCLWMUHLSA-N
XLogP5.51
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

Epothilone A
CID 448799
Epothilone B
CID 448013
Epothilone D
CID 447865
Epothilone C
CID 9891226
(4S,7R,8S,9S,11E,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-11,13-diene-2,6-dione
CID 10278051
Abj-879
CID 9871979
(1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 155565225
26-Fluoroepothilone B
CID 9849744
(1S,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 9957284
(1R,3R,7R,10R,11R,12S,16S)-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]heptadecane-5,9-dione
CID 16760415
(4S,7R,8S,9S,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 6520114
(4S,7R,8S,9S,11E,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-oxacyclohexadeca-11,13-diene-2,6-dione
CID 10344881

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 58594601) is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/C(C)[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.
What is the InChIKey of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is OUYNYIPEOCEALZ-KCLWMUHLSA-N. The full InChI is InChI=1S/C28H43NO5S/c1-16-10-9-11-17(2)25(32)20(5)27(33)28(7,8)23(30)14-24(31)34-26(18(3)12-16)19(4)13-22-15-35-21(6)29-22/h12-13,15,17-18,20,23,25-26,30,32H,9-11,14H2,1-8H3/b16-12-,19-13+/t17-,18?,20+,23-,25-,26-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 505.72 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 58594601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).