[(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate

C32H51N3O6S — CID 123986810

About [(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate

[(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate (PubChem CID 123986810) has the molecular formula C32H51N3O6S and a molecular weight of 605.84 g/mol. Its IUPAC name is [(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate.

Molecular Properties

• Compound Name: [(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate
• PubChem CID: 123986810
• Molecular Formula: C32H51N3O6S
• Molecular Weight: 605.84 g/mol
• Exact Mass: 605.35
• IUPAC Name: [(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate
• SMILES: CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(=O)CCCCCN)CC(=O)C(C)(C)[C@@H](O)CC(=O)N1
• InChI: InChI=1S/C32H51N3O6S/c1-20-11-10-13-32(6)28(41-32)16-24(21(2)15-23-19-42-22(3)34-23)35-29(38)18-27(37)31(4,5)26(36)17-25(20)40-30(39)12-8-7-9-14-33/h15,19-20,24-25,27-28,37H,7-14,16-18,33H2,1-6H3,(H,35,38)/t20-,24-,25+,27-,28-,32+/m0/s1
• InChIKey: ISNUTCXXBRVZSU-XTJGAILBSA-N
• XLogP: 4.87
• TPSA: 144.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.84
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate?

The IUPAC name of [(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate (CID 123986810) is [(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate.

What is the SMILES notation for [(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate?

The canonical SMILES for [(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate is CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(=O)CCCCCN)CC(=O)C(C)(C)[C@@H](O)CC(=O)N1.

What is the InChIKey of [(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate?

The InChIKey is ISNUTCXXBRVZSU-XTJGAILBSA-N. The full InChI is InChI=1S/C32H51N3O6S/c1-20-11-10-13-32(6)28(41-32)16-24(21(2)15-23-19-42-22(3)34-23)35-29(38)18-27(37)31(4,5)26(36)17-25(20)40-30(39)12-8-7-9-14-33/h15,19-20,24-25,27-28,37H,7-14,16-18,33H2,1-6H3,(H,35,38)/t20-,24-,25+,27-,28-,32+/m0/s1.

What are the key properties of [(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate?

[(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate has a molecular weight of 605.84 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate is sourced from PubChem (CID 123986810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).