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

C29H46N2O5S — CID 10143405

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

(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 10143405) has the molecular formula C29H46N2O5S and a molecular weight of 534.76 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 10143405
• Molecular Formula: C29H46N2O5S
• Molecular Weight: 534.76 g/mol
• Exact Mass: 534.31
• IUPAC Name: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](/C(C)=C/c2csc(C)n2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
• InChI: InChI=1S/C29H46N2O5S/c1-8-10-21-26(34)17(2)11-9-12-29(7)24(36-29)14-22(18(3)13-20-16-37-19(4)30-20)31-25(33)15-23(32)28(5,6)27(21)35/h13,16-17,21-24,26,32,34H,8-12,14-15H2,1-7H3,(H,31,33)/b18-13+/t17-,21+,22-,23-,24-,26-,29+/m0/s1
• InChIKey: YQDVHKXWLAKRRZ-ZFOHUAGRSA-N
• XLogP: 4.83
• TPSA: 112.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.76
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 10143405) is (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

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

The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is CCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](/C(C)=C/c2csc(C)n2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O.

What is the InChIKey of (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is YQDVHKXWLAKRRZ-ZFOHUAGRSA-N. The full InChI is InChI=1S/C29H46N2O5S/c1-8-10-21-26(34)17(2)11-9-12-29(7)24(36-29)14-22(18(3)13-20-16-37-19(4)30-20)31-25(33)15-23(32)28(5,6)27(21)35/h13,16-17,21-24,26,32,34H,8-12,14-15H2,1-7H3,(H,31,33)/b18-13+/t17-,21+,22-,23-,24-,26-,29+/m0/s1.

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

(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 534.76 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 10143405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).