(5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile

C26H37N3O6S — CID 21456342

About (5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile

(5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile (PubChem CID 21456342) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is (5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile.

Molecular Properties

• Compound Name: (5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile
• PubChem CID: 21456342
• Molecular Formula: C26H37N3O6S
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.24
• IUPAC Name: (5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile
• SMILES: C/C(=C\c1csc(C)n1)[C@H]1CC2OC2(C#N)COC[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
• InChI: InChI=1S/C26H37N3O6S/c1-14(7-18-11-36-17(4)28-18)19-8-21-26(12-27,35-21)13-34-10-15(2)23(32)16(3)24(33)25(5,6)20(30)9-22(31)29-19/h7,11,15-16,19-21,23,30,32H,8-10,13H2,1-6H3,(H,29,31)/b14-7+/t15-,16-,19-,20+,21?,23-,26?/m1/s1
• InChIKey: KDXADQPDHWYALJ-HSRTZQEMSA-N
• XLogP: 2.40
• TPSA: 145.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	2.40
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 (5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile?

The IUPAC name of (5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile (CID 21456342) is (5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile.

What is the SMILES notation for (5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile?

The canonical SMILES for (5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile is C/C(=C\c1csc(C)n1)[C@H]1CC2OC2(C#N)COC[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1.

What is the InChIKey of (5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile?

The InChIKey is KDXADQPDHWYALJ-HSRTZQEMSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-14(7-18-11-36-17(4)28-18)19-8-21-26(12-27,35-21)13-34-10-15(2)23(32)16(3)24(33)25(5,6)20(30)9-22(31)29-19/h7,11,15-16,19-21,23,30,32H,8-10,13H2,1-6H3,(H,29,31)/b14-7+/t15-,16-,19-,20+,21?,23-,26?/m1/s1.

What are the key properties of (5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile?

(5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile has a molecular weight of 519.66 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile is sourced from PubChem (CID 21456342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).