(4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane

C79H123N9O18S3 — CID 159639709

About (4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane

(4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane (PubChem CID 159639709) has the molecular formula C79H123N9O18S3 and a molecular weight of 1583.10 g/mol. Its IUPAC name is (4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane
• PubChem CID: 159639709
• Molecular Formula: C79H123N9O18S3
• Molecular Weight: 1583.10 g/mol
• Exact Mass: 1581.81
• IUPAC Name: (4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane
• SMILES: C.C/C(=C\c1csc(C)n1)C1CC2O[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.C/C(=C\c1csc(C)n1)C1C[C@@H](O)[C@H](N=[N+]=[N-])CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.C/C(=C\c1csc(C)n1)C1C[C@H](N=[N+]=[N-])[C@@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/2C26H40N4O6S.C26H39NO6S.CH4/c1-14-8-7-9-20(31)19(29-30-27)11-21(15(2)10-18-13-37-17(4)28-18)36-23(33)12-22(32)26(5,6)25(35)16(3)24(14)34;1-14-8-7-9-19(29-30-27)20(31)11-21(15(2)10-18-13-37-17(4)28-18)36-23(33)12-22(32)26(5,6)25(35)16(3)24(14)34;1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30;/h2*10,13-14,16,19-22,24,31-32,34H,7-9,11-12H2,1-6H3;10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3;1H4/b3*15-10+;/t14-,16+,19-,20-,21?,22-,24-;14-,16+,19+,20+,21?,22-,24-;14-,16+,19-,20?,21?,22-,24-;/m000./s1
• InChIKey: MQESHBYCNNMVTO-KLFGSCKPSA-N
• XLogP: 13.44
• TPSA: 440.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 8
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1583.10
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane?

The IUPAC name of (4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane (CID 159639709) is (4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane.

What is the SMILES notation for (4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane?

The canonical SMILES for (4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane is C.C/C(=C\c1csc(C)n1)C1CC2O[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.C/C(=C\c1csc(C)n1)C1C[C@@H](O)[C@H](N=[N+]=[N-])CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.C/C(=C\c1csc(C)n1)C1C[C@H](N=[N+]=[N-])[C@@H](O)CCC[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 (4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane?

The InChIKey is MQESHBYCNNMVTO-KLFGSCKPSA-N. The full InChI is InChI=1S/2C26H40N4O6S.C26H39NO6S.CH4/c1-14-8-7-9-20(31)19(29-30-27)11-21(15(2)10-18-13-37-17(4)28-18)36-23(33)12-22(32)26(5,6)25(35)16(3)24(14)34;1-14-8-7-9-19(29-30-27)20(31)11-21(15(2)10-18-13-37-17(4)28-18)36-23(33)12-22(32)26(5,6)25(35)16(3)24(14)34;1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30;/h2*10,13-14,16,19-22,24,31-32,34H,7-9,11-12H2,1-6H3;10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3;1H4/b3*15-10+;/t14-,16+,19-,20-,21?,22-,24-;14-,16+,19+,20+,21?,22-,24-;14-,16+,19-,20?,21?,22-,24-;/m000./s1.

What are the key properties of (4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane?

(4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane has a molecular weight of 1583.10 g/mol, XLogP of 13.44, 8 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane is sourced from PubChem (CID 159639709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).