N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

C55H62ClN13O8S — CID 164724442

About N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (PubChem CID 164724442) has the molecular formula C55H62ClN13O8S and a molecular weight of 1100.70 g/mol. Its IUPAC name is N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

Molecular Properties

• Compound Name: N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
• PubChem CID: 164724442
• Molecular Formula: C55H62ClN13O8S
• Molecular Weight: 1100.70 g/mol
• Exact Mass: 1099.43
• IUPAC Name: N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC[C@H]1NC(=O)CNC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)n3cc(nn3)COCCNC1=O)c1nnc(C)n1-2
• InChI: InChI=1S/C55H62ClN13O8S/c1-30-31(2)78-54-46(30)47(36-16-18-37(56)19-17-36)61-40(49-65-63-32(3)69(49)54)24-44(71)58-25-42-51(74)57-20-21-77-29-38-27-68(66-64-38)48(55(4,5)6)53(76)67-28-39(70)23-43(67)52(75)62-41(50(73)59-26-45(72)60-42)22-33-12-14-35(15-13-33)34-10-8-7-9-11-34/h7-19,27,39-43,48,70H,20-26,28-29H2,1-6H3,(H,57,74)(H,58,71)(H,59,73)(H,60,72)(H,62,75)/t39-,40+,41-,42-,43+,48-/m1/s1
• InChIKey: AEWQWSBZMMXOKR-DPXZPAQZSA-N
• XLogP: 3.79
• TPSA: 269.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.70
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The IUPAC name of N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (CID 164724442) is N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

What is the SMILES notation for N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The canonical SMILES for N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC[C@H]1NC(=O)CNC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)n3cc(nn3)COCCNC1=O)c1nnc(C)n1-2.

What is the InChIKey of N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The InChIKey is AEWQWSBZMMXOKR-DPXZPAQZSA-N. The full InChI is InChI=1S/C55H62ClN13O8S/c1-30-31(2)78-54-46(30)47(36-16-18-37(56)19-17-36)61-40(49-65-63-32(3)69(49)54)24-44(71)58-25-42-51(74)57-20-21-77-29-38-27-68(66-64-38)48(55(4,5)6)53(76)67-28-39(70)23-43(67)52(75)62-41(50(73)59-26-45(72)60-42)22-33-12-14-35(15-13-33)34-10-8-7-9-11-34/h7-19,27,39-43,48,70H,20-26,28-29H2,1-6H3,(H,57,74)(H,58,71)(H,59,73)(H,60,72)(H,62,75)/t39-,40+,41-,42-,43+,48-/m1/s1.

What are the key properties of N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide has a molecular weight of 1100.70 g/mol, XLogP of 3.79, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 164724442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).