(1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C28H44N2O5S — CID 163530358

About (1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 163530358) has the molecular formula C28H44N2O5S and a molecular weight of 520.74 g/mol. Its IUPAC name is (1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 163530358
• Molecular Formula: C28H44N2O5S
• Molecular Weight: 520.74 g/mol
• Exact Mass: 520.30
• IUPAC Name: (1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CNCc1nc(/C=C(\C)[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)C[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
• InChI: InChI=1S/C28H44N2O5S/c1-17-9-8-10-28(6)23(35-28)13-21(18(2)12-20-16-36-24(30-20)15-29-7)34-25(32)14-22(31)27(4,5)26(33)19(3)11-17/h12,16-17,19,21-23,29,31H,8-11,13-15H2,1-7H3/b18-12+/t17-,19+,21-,22-,23-,28+/m0/s1
• InChIKey: DSLUBUVRTFDTDR-FMVSPXIZSA-N
• XLogP: 4.92
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.74
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 163530358) is (1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

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

The canonical SMILES for (1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CNCc1nc(/C=C(\C)[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)C[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1.

What is the InChIKey of (1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is DSLUBUVRTFDTDR-FMVSPXIZSA-N. The full InChI is InChI=1S/C28H44N2O5S/c1-17-9-8-10-28(6)23(35-28)13-21(18(2)12-20-16-36-24(30-20)15-29-7)34-25(32)14-22(31)27(4,5)26(33)19(3)11-17/h12,16-17,19,21-23,29,31H,8-11,13-15H2,1-7H3/b18-12+/t17-,19+,21-,22-,23-,28+/m0/s1.

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

(1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 520.74 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 163530358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).