(3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole

C45H53N3O2 — CID 170932699

About (3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole

(3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 170932699) has the molecular formula C45H53N3O2 and a molecular weight of 667.94 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

• Compound Name: (3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole
• PubChem CID: 170932699
• Molecular Formula: C45H53N3O2
• Molecular Weight: 667.94 g/mol
• Exact Mass: 667.41
• IUPAC Name: (3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole
• SMILES: Cc1cnc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(Oc2cc(C4=N[C@@]5(C)CCCC[C@]5(C)O4)cc(C(C)(C)C)c2)c(C)cc1C3(C)C
• InChI: InChI=1S/C45H53N3O2/c1-26-17-33-32-22-30(42(6,7)8)23-35-38(32)48(39(33)46-25-26)36-24-37(27(2)18-34(36)43(35,9)10)49-31-20-28(19-29(21-31)41(3,4)5)40-47-44(11)15-13-14-16-45(44,12)50-40/h17-25H,13-16H2,1-12H3/t44-,45-/m0/s1
• InChIKey: KIUXDBIYFGFKDX-GSVOJQHPSA-N
• XLogP: 11.69
• TPSA: 48.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.94
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole?

The IUPAC name of (3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 170932699) is (3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole.

What is the SMILES notation for (3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole?

The canonical SMILES for (3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole is Cc1cnc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(Oc2cc(C4=N[C@@]5(C)CCCC[C@]5(C)O4)cc(C(C)(C)C)c2)c(C)cc1C3(C)C.

What is the InChIKey of (3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole?

The InChIKey is KIUXDBIYFGFKDX-GSVOJQHPSA-N. The full InChI is InChI=1S/C45H53N3O2/c1-26-17-33-32-22-30(42(6,7)8)23-35-38(32)48(39(33)46-25-26)36-24-37(27(2)18-34(36)43(35,9)10)49-31-20-28(19-29(21-31)41(3,4)5)40-47-44(11)15-13-14-16-45(44,12)50-40/h17-25H,13-16H2,1-12H3/t44-,45-/m0/s1.

What are the key properties of (3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole?

(3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 667.94 g/mol, XLogP of 11.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 170932699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).