(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole

C50H55N3O2S — CID 170935287

About (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole

(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole (PubChem CID 170935287) has the molecular formula C50H55N3O2S and a molecular weight of 764.09 g/mol. Its IUPAC name is (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole.

Molecular Properties

• Compound Name: (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole
• PubChem CID: 170935287
• Molecular Formula: C50H55N3O2S
• Molecular Weight: 764.09 g/mol
• Exact Mass: 763.41
• IUPAC Name: (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole
• SMILES: [2H]C1([2H])c2cc(C)c(C)cc2[C@@]2(C)N=C(c3cc(Oc4cc5c(cc4C)C(C)(C)c4cc(C)cc6c4N5c4ncc(C)cc4S6)cc(C(C)(C)C)c3)O[C@@]12C(C)(C)C
• InChI: InChI=1S/C50H55N3O2S/c1-27-15-38-43-41(16-27)56-42-17-28(2)26-51-44(42)53(43)39-24-40(31(5)20-37(39)48(38,12)13)54-35-22-32(21-34(23-35)46(6,7)8)45-52-49(14)36-19-30(4)29(3)18-33(36)25-50(49,55-45)47(9,10)11/h15-24,26H,25H2,1-14H3/t49-,50-/m1/s1/i25D2
• InChIKey: VKMZIDMYPKTUGB-KKOIRHJMSA-N
• XLogP: 13.32
• TPSA: 46.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.09
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole?

The IUPAC name of (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole (CID 170935287) is (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole.

What is the SMILES notation for (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole?

The canonical SMILES for (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole is [2H]C1([2H])c2cc(C)c(C)cc2[C@@]2(C)N=C(c3cc(Oc4cc5c(cc4C)C(C)(C)c4cc(C)cc6c4N5c4ncc(C)cc4S6)cc(C(C)(C)C)c3)O[C@@]12C(C)(C)C.

What is the InChIKey of (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole?

The InChIKey is VKMZIDMYPKTUGB-KKOIRHJMSA-N. The full InChI is InChI=1S/C50H55N3O2S/c1-27-15-38-43-41(16-27)56-42-17-28(2)26-51-44(42)53(43)39-24-40(31(5)20-37(39)48(38,12)13)54-35-22-32(21-34(23-35)46(6,7)8)45-52-49(14)36-19-30(4)29(3)18-33(36)25-50(49,55-45)47(9,10)11/h15-24,26H,25H2,1-14H3/t49-,50-/m1/s1/i25D2.

What are the key properties of (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole?

(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole has a molecular weight of 764.09 g/mol, XLogP of 13.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 170935287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).