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

C27H42N2O5S — CID 56654798

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

(3S,11S,16R)-4-deuterio-7,11-dideuteriooxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 56654798) has the molecular formula C27H42N2O5S and a molecular weight of 509.73 g/mol. Its IUPAC name is (3S,11S,16R)-4-deuterio-7,11-dideuteriooxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (3S,11S,16R)-4-deuterio-7,11-dideuteriooxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 56654798
• Molecular Formula: C27H42N2O5S
• Molecular Weight: 509.73 g/mol
• Exact Mass: 509.30
• IUPAC Name: (3S,11S,16R)-4-deuterio-7,11-dideuteriooxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: [2H]OC1CC(=O)N([2H])[C@H](/C(C)=C/c2csc(C)n2)CC2O[C@]2(C)CCCC(C)[C@H](O[2H])C(C)C(=O)C1(C)C
• InChI: InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15?,17?,20-,21?,22?,24-,27+/m0/s1/i30D,32D/hD
• InChIKey: FABUFPQFXZVHFB-FBTMZLIXSA-N
• XLogP: 4.05
• TPSA: 112.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.73
LogP ≤ 5	4.05
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 (3S,11S,16R)-4-deuterio-7,11-dideuteriooxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (3S,11S,16R)-4-deuterio-7,11-dideuteriooxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 56654798) is (3S,11S,16R)-4-deuterio-7,11-dideuteriooxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

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

The canonical SMILES for (3S,11S,16R)-4-deuterio-7,11-dideuteriooxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is [2H]OC1CC(=O)N([2H])[C@H](/C(C)=C/c2csc(C)n2)CC2O[C@]2(C)CCCC(C)[C@H](O[2H])C(C)C(=O)C1(C)C.

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

The InChIKey is FABUFPQFXZVHFB-FBTMZLIXSA-N. The full InChI is InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15?,17?,20-,21?,22?,24-,27+/m0/s1/i30D,32D/hD.

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

(3S,11S,16R)-4-deuterio-7,11-dideuteriooxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 509.73 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,11S,16R)-4-deuterio-7,11-dideuteriooxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 56654798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).