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

C26H40N2O6S — CID 87584498

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

(1S,3S,7S,10R,11S,12S,16R)-3-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87584498) has the molecular formula C26H40N2O6S and a molecular weight of 508.68 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-3-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,11S,12S,16R)-3-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 87584498
• Molecular Formula: C26H40N2O6S
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.26
• IUPAC Name: (1S,3S,7S,10R,11S,12S,16R)-3-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@@H](C=Cc2csc(CN)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O
• InChI: InChI=1S/C26H40N2O6S/c1-15-7-6-10-26(5)20(34-26)11-18(9-8-17-14-35-21(13-27)28-17)33-22(30)12-19(29)25(3,4)24(32)16(2)23(15)31/h8-9,14-16,18-20,23,29,31H,6-7,10-13,27H2,1-5H3/t15-,16+,18+,19-,20-,23-,26+/m0/s1
• InChIKey: QTRBYHKFIGLFEM-HQVKFOMWSA-N
• XLogP: 3.24
• TPSA: 135.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 87584498) is (1S,3S,7S,10R,11S,12S,16R)-3-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

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

The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-3-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@@H](C=Cc2csc(CN)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O.

What is the InChIKey of (1S,3S,7S,10R,11S,12S,16R)-3-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is QTRBYHKFIGLFEM-HQVKFOMWSA-N. The full InChI is InChI=1S/C26H40N2O6S/c1-15-7-6-10-26(5)20(34-26)11-18(9-8-17-14-35-21(13-27)28-17)33-22(30)12-19(29)25(3,4)24(32)16(2)23(15)31/h8-9,14-16,18-20,23,29,31H,6-7,10-13,27H2,1-5H3/t15-,16+,18+,19-,20-,23-,26+/m0/s1.

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

(1S,3S,7S,10R,11S,12S,16R)-3-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 508.68 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,11S,12S,16R)-3-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87584498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).