(3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C28H37NO4S — CID 21055389

IUPAC(3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC(O)/C=C\CC(/C(C)=C/c2csc(C)n2)OC(=O)/C=C\CC2C=CCC(CC(C)C1)O2
InChIInChI=1S/C28H37NO4S/c1-19-14-20(2)16-26-11-6-9-25(32-26)10-7-13-28(31)33-27(12-5-8-24(30)15-19)21(3)17-23-18-34-22(4)29-23/h5-9,13,17-18,20,24-27,30H,1,10-12,14-16H2,2-4H3/b8-5-,13-7-,21-17+
InChIKeyBOXKESRIFGCETB-OWPSVXQJSA-N
MW483.67 g/mol
LogP6.11
Rot. Bonds2

About (3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 21055389) has the molecular formula C28H37NO4S and a molecular weight of 483.67 g/mol. Its IUPAC name is (3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID21055389
Molecular FormulaC28H37NO4S
Molecular Weight483.67 g/mol
Exact Mass483.24
IUPAC Name(3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC(O)/C=C\CC(/C(C)=C/c2csc(C)n2)OC(=O)/C=C\CC2C=CCC(CC(C)C1)O2
InChIInChI=1S/C28H37NO4S/c1-19-14-20(2)16-26-11-6-9-25(32-26)10-7-13-28(31)33-27(12-5-8-24(30)15-19)21(3)17-23-18-34-22(4)29-23/h5-9,13,17-18,20,24-27,30H,1,10-12,14-16H2,2-4H3/b8-5-,13-7-,21-17+
InChIKeyBOXKESRIFGCETB-OWPSVXQJSA-N
XLogP6.11
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.67
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one with MolForge

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Related Compounds

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
(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
Kos-1584
CID 6918835
(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 145988623
3-Deoxy-2,3-didehydro-epo A
CID 44457264
Epothilone C6
CID 9826235
Epothilone C3
CID 9912251
Epothilone C4
CID 9934122
Epothilone I1
CID 10505737
Epothilone C5
CID 10885254
epothilone C9
CID 10918020

Frequently Asked Questions

What is the IUPAC name of (3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 21055389) is (3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CC(O)/C=C\CC(/C(C)=C/c2csc(C)n2)OC(=O)/C=C\CC2C=CCC(CC(C)C1)O2.
What is the InChIKey of (3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is BOXKESRIFGCETB-OWPSVXQJSA-N. The full InChI is InChI=1S/C28H37NO4S/c1-19-14-20(2)16-26-11-6-9-25(32-26)10-7-13-28(31)33-27(12-5-8-24(30)15-19)21(3)17-23-18-34-22(4)29-23/h5-9,13,17-18,20,24-27,30H,1,10-12,14-16H2,2-4H3/b8-5-,13-7-,21-17+.
What are the key properties of (3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 483.67 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,9Z)-11-hydroxy-15-methyl-13-methylidene-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 21055389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).