N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide

C42H55N9O7 — CID 167005745

About N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide

N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide (PubChem CID 167005745) has the molecular formula C42H55N9O7 and a molecular weight of 797.96 g/mol. Its IUPAC name is N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide
• PubChem CID: 167005745
• Molecular Formula: C42H55N9O7
• Molecular Weight: 797.96 g/mol
• Exact Mass: 797.42
• IUPAC Name: N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CCCNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)(C)C)n2cc(nn2)C2(CC2)CNC(=O)CNC1=O
• InChI: InChI=1S/C42H55N9O7/c1-26(52)44-21-30-11-8-18-43-38(56)32(19-27-12-14-29(15-13-27)28-9-6-5-7-10-28)47-39(57)33-20-31(53)23-50(33)40(58)36(41(2,3)4)51-24-34(48-49-51)42(16-17-42)25-46-35(54)22-45-37(30)55/h5-7,9-10,12-15,24,30-33,36,53H,8,11,16-23,25H2,1-4H3,(H,43,56)(H,44,52)(H,45,55)(H,46,54)(H,47,57)/t30-,31-,32-,33+,36?/m1/s1
• InChIKey: OPSUFATZEHVAIZ-LTIVKSRVSA-N
• XLogP: 1.15
• TPSA: 216.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.96
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide?

The IUPAC name of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide (CID 167005745) is N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide.

What is the SMILES notation for N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide?

The canonical SMILES for N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide is CC(=O)NC[C@H]1CCCNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)(C)C)n2cc(nn2)C2(CC2)CNC(=O)CNC1=O.

What is the InChIKey of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide?

The InChIKey is OPSUFATZEHVAIZ-LTIVKSRVSA-N. The full InChI is InChI=1S/C42H55N9O7/c1-26(52)44-21-30-11-8-18-43-38(56)32(19-27-12-14-29(15-13-27)28-9-6-5-7-10-28)47-39(57)33-20-31(53)23-50(33)40(58)36(41(2,3)4)51-24-34(48-49-51)42(16-17-42)25-46-35(54)22-45-37(30)55/h5-7,9-10,12-15,24,30-33,36,53H,8,11,16-23,25H2,1-4H3,(H,43,56)(H,44,52)(H,45,55)(H,46,54)(H,47,57)/t30-,31-,32-,33+,36?/m1/s1.

What are the key properties of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide?

N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide has a molecular weight of 797.96 g/mol, XLogP of 1.15, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide is sourced from PubChem (CID 167005745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).