N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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

C57H65ClN12O6S — CID 167005901

About N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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 167005901) has the molecular formula C57H65ClN12O6S and a molecular weight of 1081.74 g/mol. Its IUPAC name is N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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: 167005901
• Molecular Formula: C57H65ClN12O6S
• Molecular Weight: 1081.74 g/mol
• Exact Mass: 1080.46
• IUPAC Name: N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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]1CCCNC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C(C(C)(C)C)n3cc(nn3)C3(CC3)CNC1=O)c1nnc(C)n1-2
• InChI: InChI=1S/C57H65ClN12O6S/c1-32-33(2)77-55-47(32)48(38-18-20-40(58)21-19-38)62-42(50-66-64-34(3)70(50)55)27-46(72)60-28-39-13-10-24-59-52(74)43(25-35-14-16-37(17-15-35)36-11-8-7-9-12-36)63-53(75)44-26-41(71)29-68(44)54(76)49(56(4,5)6)69-30-45(65-67-69)57(22-23-57)31-61-51(39)73/h7-9,11-12,14-21,30,39,41-44,49,71H,10,13,22-29,31H2,1-6H3,(H,59,74)(H,60,72)(H,61,73)(H,63,75)/t39-,41-,42+,43-,44+,49?/m1/s1
• InChIKey: RRAJWGLAZLTWDM-RCXAGQEFSA-N
• XLogP: 6.22
• TPSA: 230.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.74
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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 167005901) is N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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]1CCCNC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C(C(C)(C)C)n3cc(nn3)C3(CC3)CNC1=O)c1nnc(C)n1-2.

What is the InChIKey of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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 RRAJWGLAZLTWDM-RCXAGQEFSA-N. The full InChI is InChI=1S/C57H65ClN12O6S/c1-32-33(2)77-55-47(32)48(38-18-20-40(58)21-19-38)62-42(50-66-64-34(3)70(50)55)27-46(72)60-28-39-13-10-24-59-52(74)43(25-35-14-16-37(17-15-35)36-11-8-7-9-12-36)63-53(75)44-26-41(71)29-68(44)54(76)49(56(4,5)6)69-30-45(65-67-69)57(22-23-57)31-61-51(39)73/h7-9,11-12,14-21,30,39,41-44,49,71H,10,13,22-29,31H2,1-6H3,(H,59,74)(H,60,72)(H,61,73)(H,63,75)/t39-,41-,42+,43-,44+,49?/m1/s1.

What are the key properties of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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 1081.74 g/mol, XLogP of 6.22, 8 rotatable bonds, 5 hydrogen bond donors, and 14 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-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-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 167005901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).