methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C57H71N3O9 — CID 161114712

About methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 161114712) has the molecular formula C57H71N3O9 and a molecular weight of 942.21 g/mol. Its IUPAC name is methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 161114712
• Molecular Formula: C57H71N3O9
• Molecular Weight: 942.21 g/mol
• Exact Mass: 941.52
• IUPAC Name: methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: CCCCc1ccc(-c2ccc(C(=O)CCC(C)C(=O)C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc4ccc(C)c(c4)-c4cc3ccc4C)cc2)cc1
• InChI: InChI=1S/C57H71N3O9/c1-11-12-13-39-18-21-41(22-19-39)42-23-25-43(26-24-42)49(61)27-16-37(4)50(62)34-45(28-29-58-56(67)69-57(6,7)8)54(65)60(9)52-44-20-15-36(3)47(33-44)46-31-40(17-14-35(46)2)32-48(55(66)68-10)59-53(64)38(5)30-51(52)63/h14-15,17-26,31,33,37-38,45,48,52H,11-13,16,27-30,32,34H2,1-10H3,(H,58,67)(H,59,64)/t37?,38-,45-,48+,52+/m1/s1
• InChIKey: XPIMAKDTYSZITI-AFZOJCMSSA-N
• XLogP: 10.08
• TPSA: 165.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.21
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 161114712) is methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is CCCCc1ccc(-c2ccc(C(=O)CCC(C)C(=O)C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc4ccc(C)c(c4)-c4cc3ccc4C)cc2)cc1.

What is the InChIKey of methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is XPIMAKDTYSZITI-AFZOJCMSSA-N. The full InChI is InChI=1S/C57H71N3O9/c1-11-12-13-39-18-21-41(22-19-39)42-23-25-43(26-24-42)49(61)27-16-37(4)50(62)34-45(28-29-58-56(67)69-57(6,7)8)54(65)60(9)52-44-20-15-36(3)47(33-44)46-31-40(17-14-35(46)2)32-48(55(66)68-10)59-53(64)38(5)30-51(52)63/h14-15,17-26,31,33,37-38,45,48,52H,11-13,16,27-30,32,34H2,1-10H3,(H,58,67)(H,59,64)/t37?,38-,45-,48+,52+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 942.21 g/mol, XLogP of 10.08, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11R,14S)-14-[[(2R)-8-[4-(4-butylphenyl)phenyl]-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,8-dioxooctanoyl]-methylamino]-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 161114712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).