(1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile

C28H40N2O5S — CID 59105067

About (1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile

(1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile (PubChem CID 59105067) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol. Its IUPAC name is (1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile.

Molecular Properties

• Compound Name: (1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile
• PubChem CID: 59105067
• Molecular Formula: C28H40N2O5S
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.27
• IUPAC Name: (1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile
• SMILES: C/C(=C\c1csc(C)n1)C1C[C@@H]2OC2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)C(C#N)CC(=O)O1
• InChI: InChI=1S/C28H40N2O5S/c1-16-9-8-10-28(7)23(35-28)13-22(17(2)11-21-15-36-19(4)30-21)34-24(31)12-20(14-29)27(5,6)26(33)18(3)25(16)32/h11,15-16,18,20,22-23,25,32H,8-10,12-13H2,1-7H3/b17-11+/t16-,18+,20?,22?,23-,25-,28?/m0/s1
• InChIKey: UCIWKAZENXIOAQ-WCZXZQBSSA-N
• XLogP: 5.26
• TPSA: 112.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
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,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile?

The IUPAC name of (1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile (CID 59105067) is (1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile.

What is the SMILES notation for (1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile?

The canonical SMILES for (1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile is C/C(=C\c1csc(C)n1)C1C[C@@H]2OC2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)C(C#N)CC(=O)O1.

What is the InChIKey of (1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile?

The InChIKey is UCIWKAZENXIOAQ-WCZXZQBSSA-N. The full InChI is InChI=1S/C28H40N2O5S/c1-16-9-8-10-28(7)23(35-28)13-22(17(2)11-21-15-36-19(4)30-21)34-24(31)12-20(14-29)27(5,6)26(33)18(3)25(16)32/h11,15-16,18,20,22-23,25,32H,8-10,12-13H2,1-7H3/b17-11+/t16-,18+,20?,22?,23-,25-,28?/m0/s1.

What are the key properties of (1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile?

(1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile has a molecular weight of 516.70 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,10R,11S,12S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile is sourced from PubChem (CID 59105067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).