(4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione

C21H29NO4S — CID 44559967

IUPAC(4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione
SMILESCc1nc(/C=C/[C@@H]2C/C=C\CCCC(C)C(=O)C(C)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C21H29NO4S/c1-14-8-6-4-5-7-9-18(11-10-17-13-27-16(3)22-17)26-20(24)12-19(23)15(2)21(14)25/h5,7,10-11,13-15,18-19,23H,4,6,8-9,12H2,1-3H3/b7-5-,11-10+/t14?,15?,18-,19-/m0/s1
InChIKeyOAXHQZGPHDPLOS-QHPKQRFUSA-N
MW391.53 g/mol
LogP4.10
Rot. Bonds2

About (4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione

(4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione (PubChem CID 44559967) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is (4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione.

Molecular Properties

Compound Name(4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione
PubChem CID44559967
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name(4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione
SMILESCc1nc(/C=C/[C@@H]2C/C=C\CCCC(C)C(=O)C(C)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C21H29NO4S/c1-14-8-6-4-5-7-9-18(11-10-17-13-27-16(3)22-17)26-20(24)12-19(23)15(2)21(14)25/h5,7,10-11,13-15,18-19,23H,4,6,8-9,12H2,1-3H3/b7-5-,11-10+/t14?,15?,18-,19-/m0/s1
InChIKeyOAXHQZGPHDPLOS-QHPKQRFUSA-N
XLogP4.10
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-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,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione?
The IUPAC name of (4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione (CID 44559967) is (4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione.
What is the SMILES notation for (4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione?
The canonical SMILES for (4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione is Cc1nc(/C=C/[C@@H]2C/C=C\CCCC(C)C(=O)C(C)[C@@H](O)CC(=O)O2)cs1.
What is the InChIKey of (4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione?
The InChIKey is OAXHQZGPHDPLOS-QHPKQRFUSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-14-8-6-4-5-7-9-18(11-10-17-13-27-16(3)22-17)26-20(24)12-19(23)15(2)21(14)25/h5,7,10-11,13-15,18-19,23H,4,6,8-9,12H2,1-3H3/b7-5-,11-10+/t14?,15?,18-,19-/m0/s1.
What are the key properties of (4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione?
(4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione has a molecular weight of 391.53 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione is sourced from PubChem (CID 44559967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).