(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione

C26H40N2O6S — CID 87488846

About (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87488846) 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)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 87488846
• Molecular Formula: C26H40N2O6S
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.26
• IUPAC Name: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCN[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C26H40N2O6S/c1-14(10-18-13-35-17(4)28-18)19-11-21-26(7,34-21)8-9-27-16(3)23(31)15(2)24(32)25(5,6)20(29)12-22(30)33-19/h10,13,15-16,19-21,23,27,29,31H,8-9,11-12H2,1-7H3/t15-,16+,19+,20+,21+,23+,26-/m1/s1
• InChIKey: DRBCPUYKHGGNGE-YHEPEOLNSA-N
• XLogP: 3.04
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	3.04
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)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 87488846) is (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione is CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCN[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,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is DRBCPUYKHGGNGE-YHEPEOLNSA-N. The full InChI is InChI=1S/C26H40N2O6S/c1-14(10-18-13-35-17(4)28-18)19-11-21-26(7,34-21)8-9-27-16(3)23(31)15(2)24(32)25(5,6)20(29)12-22(30)33-19/h10,13,15-16,19-21,23,27,29,31H,8-9,11-12H2,1-7H3/t15-,16+,19+,20+,21+,23+,26-/m1/s1.

What are the key properties of (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione?

(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 508.68 g/mol, XLogP of 3.04, 2 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)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87488846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).