(1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C26H38N4O6S — CID 91231548

About (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 91231548) has the molecular formula C26H38N4O6S and a molecular weight of 534.68 g/mol. Its IUPAC name is (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 91231548
• Molecular Formula: C26H38N4O6S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.25
• IUPAC Name: (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC(=Cc1csc(CN=[N+]=[N-])n1)[C@H]1C[C@@H]2O[C@H]2CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1
• InChI: InChI=1S/C26H38N4O6S/c1-14-7-6-8-18-20(35-18)10-19(15(2)9-17-13-37-22(29-17)12-28-30-27)36-23(32)11-21(31)26(4,5)25(34)16(3)24(14)33/h9,13-14,16,18-21,24,31,33H,6-8,10-12H2,1-5H3/t14-,16+,18+,19-,20+,21-,24-/m1/s1
• InChIKey: KDQCCSFTJMIVLV-WKUXKFHZSA-N
• XLogP: 4.59
• TPSA: 158.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 91231548) is (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC(=Cc1csc(CN=[N+]=[N-])n1)[C@H]1C[C@@H]2O[C@H]2CCC[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 (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is KDQCCSFTJMIVLV-WKUXKFHZSA-N. The full InChI is InChI=1S/C26H38N4O6S/c1-14-7-6-8-18-20(35-18)10-19(15(2)9-17-13-37-22(29-17)12-28-30-27)36-23(32)11-21(31)26(4,5)25(34)16(3)24(14)33/h9,13-14,16,18-21,24,31,33H,6-8,10-12H2,1-5H3/t14-,16+,18+,19-,20+,21-,24-/m1/s1.

What are the key properties of (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

(1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 534.68 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 91231548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).