(3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole

C53H61N3OS — CID 170934677

About (3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole

(3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole (PubChem CID 170934677) has the molecular formula C53H61N3OS and a molecular weight of 790.17 g/mol. Its IUPAC name is (3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole.

Molecular Properties

• Compound Name: (3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole
• PubChem CID: 170934677
• Molecular Formula: C53H61N3OS
• Molecular Weight: 790.17 g/mol
• Exact Mass: 789.47
• IUPAC Name: (3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole
• SMILES: [2H]C1([2H])c2cc(C)c(C)cc2[C@]2(C(C)(C)C)SC(c3cc(Oc4cc5c(cc4C)c4cc(C(C)(C)C)cc6c4n5-c4ncc(C)cc4C6(C)C)cc(C(C)(C)C)c3)=N[C@]12C
• InChI: InChI=1S/C53H61N3OS/c1-29-17-42-46(54-28-29)56-43-26-44(32(4)19-38(43)39-24-36(49(8,9)10)25-41(45(39)56)51(42,14)15)57-37-22-33(21-35(23-37)48(5,6)7)47-55-52(16)27-34-18-30(2)31(3)20-40(34)53(52,58-47)50(11,12)13/h17-26,28H,27H2,1-16H3/t52-,53-/m1/s1/i27D2
• InChIKey: TVWRHSXMJJMJQO-WUXQJXOFSA-N
• XLogP: 14.19
• TPSA: 39.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.17
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole?

The IUPAC name of (3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole (CID 170934677) is (3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole.

What is the SMILES notation for (3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole?

The canonical SMILES for (3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole is [2H]C1([2H])c2cc(C)c(C)cc2[C@]2(C(C)(C)C)SC(c3cc(Oc4cc5c(cc4C)c4cc(C(C)(C)C)cc6c4n5-c4ncc(C)cc4C6(C)C)cc(C(C)(C)C)c3)=N[C@]12C.

What is the InChIKey of (3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole?

The InChIKey is TVWRHSXMJJMJQO-WUXQJXOFSA-N. The full InChI is InChI=1S/C53H61N3OS/c1-29-17-42-46(54-28-29)56-43-26-44(32(4)19-38(43)39-24-36(49(8,9)10)25-41(45(39)56)51(42,14)15)57-37-22-33(21-35(23-37)48(5,6)7)47-55-52(16)27-34-18-30(2)31(3)20-40(34)53(52,58-47)50(11,12)13/h17-26,28H,27H2,1-16H3/t52-,53-/m1/s1/i27D2.

What are the key properties of (3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole?

(3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole has a molecular weight of 790.17 g/mol, XLogP of 14.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole is sourced from PubChem (CID 170934677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).