(1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione

C27H38N4O5S — CID 91470272

About (1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione

(1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione (PubChem CID 91470272) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is (1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione
• PubChem CID: 91470272
• Molecular Formula: C27H38N4O5S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.26
• IUPAC Name: (1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione
• SMILES: CC(=Cc1csc(CN=[N+]=[N-])n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)C=CC(=O)O1
• InChI: InChI=1S/C27H38N4O5S/c1-16-8-7-10-27(6)21(36-27)13-20(17(2)12-19-15-37-22(30-19)14-29-31-28)35-23(32)9-11-26(4,5)25(34)18(3)24(16)33/h9,11-12,15-16,18,20-21,24,33H,7-8,10,13-14H2,1-6H3/t16-,18+,20-,21-,24-,27+/m0/s1
• InChIKey: NYYVGFHOKUBUAY-BXANONAUSA-N
• XLogP: 5.78
• TPSA: 137.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione?

The IUPAC name of (1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione (CID 91470272) is (1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione.

What is the SMILES notation for (1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione?

The canonical SMILES for (1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione is CC(=Cc1csc(CN=[N+]=[N-])n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)C=CC(=O)O1.

What is the InChIKey of (1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione?

The InChIKey is NYYVGFHOKUBUAY-BXANONAUSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-16-8-7-10-27(6)21(36-27)13-20(17(2)12-19-15-37-22(30-19)14-29-31-28)35-23(32)9-11-26(4,5)25(34)18(3)24(16)33/h9,11-12,15-16,18,20-21,24,33H,7-8,10,13-14H2,1-6H3/t16-,18+,20-,21-,24-,27+/m0/s1.

What are the key properties of (1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione?

(1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione has a molecular weight of 530.69 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,10R,11S,12S,16R)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,9-dione is sourced from PubChem (CID 91470272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).