8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione

C26H40N2O4S — CID 85422210

IUPAC8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione
SMILESCC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CNC(C)(C)C(=O)C(C)C(O)C(C)CCC1
InChIInChI=1S/C26H40N2O4S/c1-16-9-8-10-17(2)24(30)19(4)25(31)26(6,7)27-14-23(29)32-22(12-11-16)18(3)13-21-15-33-20(5)28-21/h11,13,15,17,19,22,24,27,30H,8-10,12,14H2,1-7H3
InChIKeyAYVTYADJAZYDHA-UHFFFAOYSA-N
MW476.68 g/mol
LogP4.86
Rot. Bonds2

About 8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione

8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione (PubChem CID 85422210) has the molecular formula C26H40N2O4S and a molecular weight of 476.68 g/mol. Its IUPAC name is 8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione
PubChem CID85422210
Molecular FormulaC26H40N2O4S
Molecular Weight476.68 g/mol
Exact Mass476.27
IUPAC Name8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione
SMILESCC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CNC(C)(C)C(=O)C(C)C(O)C(C)CCC1
InChIInChI=1S/C26H40N2O4S/c1-16-9-8-10-17(2)24(30)19(4)25(31)26(6,7)27-14-23(29)32-22(12-11-16)18(3)13-21-15-33-20(5)28-21/h11,13,15,17,19,22,24,27,30H,8-10,12,14H2,1-7H3
InChIKeyAYVTYADJAZYDHA-UHFFFAOYSA-N
XLogP4.86
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.68
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

(7R,9S,13Z,16S)-8-hydroxy-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 177423867
(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
(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
(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
(7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 163432154
(1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione
CID 44538347
(7R,8S,9S,13Z,16S)-8-hydroxy-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;methanol;2-methylpropane
CID 142880353
(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
(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
(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
(4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 10907436
[(2S,4E,9S,10S,11R)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl] hypofluorite
CID 58810578

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione?
The IUPAC name of 8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione (CID 85422210) is 8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for 8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for 8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione is CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CNC(C)(C)C(=O)C(C)C(O)C(C)CCC1.
What is the InChIKey of 8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione?
The InChIKey is AYVTYADJAZYDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4S/c1-16-9-8-10-17(2)24(30)19(4)25(31)26(6,7)27-14-23(29)32-22(12-11-16)18(3)13-21-15-33-20(5)28-21/h11,13,15,17,19,22,24,27,30H,8-10,12,14H2,1-7H3.
What are the key properties of 8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione?
8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione has a molecular weight of 476.68 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-4-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 85422210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).