(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

C27H39NO5S — CID 10368278

IUPAC(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
SMILESC/C(=C\c1csc(C)n1)C1C/C=C/C2CC2C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H39NO5S/c1-15(11-21-14-34-18(4)28-21)22-9-7-8-19-12-20(19)10-16(2)25(31)17(3)26(32)27(5,6)23(29)13-24(30)33-22/h7-8,11,14,16-17,19-20,22-23,25,29,31H,9-10,12-13H2,1-6H3/b8-7+,15-11+/t16-,17-,19?,20?,22?,23+,25-/m1/s1
InChIKeySJODRNZQSLZTQX-WFMVNMEESA-N
MW489.68 g/mol
LogP4.73
Rot. Bonds2

About (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

(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 (PubChem CID 10368278) has the molecular formula C27H39NO5S and a molecular weight of 489.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10368278
Molecular FormulaC27H39NO5S
Molecular Weight489.68 g/mol
Exact Mass489.25
IUPAC Name(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
SMILESC/C(=C\c1csc(C)n1)C1C/C=C/C2CC2C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H39NO5S/c1-15(11-21-14-34-18(4)28-21)22-9-7-8-19-12-20(19)10-16(2)25(31)17(3)26(32)27(5,6)23(29)13-24(30)33-22/h7-8,11,14,16-17,19-20,22-23,25,29,31H,9-10,12-13H2,1-6H3/b8-7+,15-11+/t16-,17-,19?,20?,22?,23+,25-/m1/s1
InChIKeySJODRNZQSLZTQX-WFMVNMEESA-N
XLogP4.73
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59887813
(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
(4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-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 90895433
(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
(4R,7S,8R,9R,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-oxacyclohexadec-13-ene-2,6-dione
CID 10600701
(4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione
CID 68538877
(4S,7R,8S,9S,13Z,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10814495
(4S,7S,8R,9S,13E,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10766994
(8S,13E,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-oxacyclohexadec-13-ene-2,6-dione
CID 59107826
(4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,5,7,9-tetramethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 10505737
(4S,7R,8S,9S,16S)-4,8,12-trihydroxy-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 90746058
(6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15,19-hexamethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,18-dioxa-19-azabicyclo[15.3.0]icos-3-ene-8,12-dione
CID 90759154

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\c1csc(C)n1)C1C/C=C/C2CC2C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (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?
The InChIKey is SJODRNZQSLZTQX-WFMVNMEESA-N. The full InChI is InChI=1S/C27H39NO5S/c1-15(11-21-14-34-18(4)28-21)22-9-7-8-19-12-20(19)10-16(2)25(31)17(3)26(32)27(5,6)23(29)13-24(30)33-22/h7-8,11,14,16-17,19-20,22-23,25,29,31H,9-10,12-13H2,1-6H3/b8-7+,15-11+/t16-,17-,19?,20?,22?,23+,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.68 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10368278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).