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

C58H63N3OS — CID 170933655

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

(3aR,8bS)-8b-tert-butyl-2-[3-[(10-tert-butyl-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole (PubChem CID 170933655) has the molecular formula C58H63N3OS and a molecular weight of 850.23 g/mol. Its IUPAC name is (3aR,8bS)-8b-tert-butyl-2-[3-[(10-tert-butyl-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole.

Molecular Properties

• Compound Name: (3aR,8bS)-8b-tert-butyl-2-[3-[(10-tert-butyl-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole
• PubChem CID: 170933655
• Molecular Formula: C58H63N3OS
• Molecular Weight: 850.23 g/mol
• Exact Mass: 849.47
• IUPAC Name: (3aR,8bS)-8b-tert-butyl-2-[3-[(10-tert-butyl-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole
• SMILES: Cc1cc(C)c(-c2cc(Oc3cc4c(cc3C)C(C)(C)c3cc(C(C)(C)C)cc5c6cc(C)cnc6n-4c35)cc(C3=N[C@]4(C)Cc5cc(C)c(C)cc5[C@]4(C(C)(C)C)S3)c2)c(C)c1
• InChI: InChI=1S/C58H63N3OS/c1-31-17-36(6)50(37(7)18-31)38-23-39(53-60-57(16)29-40-20-33(3)34(4)21-45(40)58(57,63-53)55(11,12)13)25-42(24-38)62-49-28-48-46(22-35(49)5)56(14,15)47-27-41(54(8,9)10)26-43-44-19-32(2)30-59-52(44)61(48)51(43)47/h17-28,30H,29H2,1-16H3/t57-,58-/m1/s1
• InChIKey: HIFGJOLFBHMHMB-YZCGSYMESA-N
• XLogP: 15.48
• TPSA: 39.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.23
LogP ≤ 5	15.48
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-[(10-tert-butyl-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole?

The IUPAC name of (3aR,8bS)-8b-tert-butyl-2-[3-[(10-tert-butyl-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole (CID 170933655) is (3aR,8bS)-8b-tert-butyl-2-[3-[(10-tert-butyl-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole.

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

The canonical SMILES for (3aR,8bS)-8b-tert-butyl-2-[3-[(10-tert-butyl-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole is Cc1cc(C)c(-c2cc(Oc3cc4c(cc3C)C(C)(C)c3cc(C(C)(C)C)cc5c6cc(C)cnc6n-4c35)cc(C3=N[C@]4(C)Cc5cc(C)c(C)cc5[C@]4(C(C)(C)C)S3)c2)c(C)c1.

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

The InChIKey is HIFGJOLFBHMHMB-YZCGSYMESA-N. The full InChI is InChI=1S/C58H63N3OS/c1-31-17-36(6)50(37(7)18-31)38-23-39(53-60-57(16)29-40-20-33(3)34(4)21-45(40)58(57,63-53)55(11,12)13)25-42(24-38)62-49-28-48-46(22-35(49)5)56(14,15)47-27-41(54(8,9)10)26-43-44-19-32(2)30-59-52(44)61(48)51(43)47/h17-28,30H,29H2,1-16H3/t57-,58-/m1/s1.

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

(3aR,8bS)-8b-tert-butyl-2-[3-[(10-tert-butyl-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole has a molecular weight of 850.23 g/mol, XLogP of 15.48, 4 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-[(10-tert-butyl-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole is sourced from PubChem (CID 170933655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).