ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate

C118H70N4O10S4 — CID 155467000

About ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate

ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate (PubChem CID 155467000) has the molecular formula C118H70N4O10S4 and a molecular weight of 1832.14 g/mol. Its IUPAC name is ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate
• PubChem CID: 155467000
• Molecular Formula: C118H70N4O10S4
• Molecular Weight: 1832.14 g/mol
• Exact Mass: 1830.40
• IUPAC Name: ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate
• SMILES: CCOC(=O)c1ccccc1-c1ccc2c3ccc(-c4cccc(COC(=O)c5ccc(-c6ccc7c8ccc(-c9ccc(C(=O)OC)cc9)cc8c8nc9c(-c%10ccc%11sc%12ccccc%12c%11c%10)sc(-c%10ccc%11sc%12ccccc%12c%11c%10)c9nc8c7c6)cc5)c4C(=O)OCC)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1
• InChI: InChI=1S/C118H70N4O10S4/c1-4-128-117(125)85-25-7-6-20-73(85)68-45-51-77-78-52-46-69(58-93(78)104-103(92(77)57-68)121-107-108(122-104)114(87-30-18-28-84-80-22-9-13-32-95(80)132-110(84)87)136-113(107)86-29-17-27-83-79-21-8-12-31-94(79)131-109(83)86)74-26-16-19-72(100(74)118(126)129-5-2)61-130-116(124)65-41-37-63(38-42-65)67-44-50-76-75-49-43-66(62-35-39-64(40-36-62)115(123)127-3)55-90(75)101-102(91(76)56-67)120-106-105(119-101)111(70-47-53-98-88(59-70)81-23-10-14-33-96(81)133-98)135-112(106)71-48-54-99-89(60-71)82-24-11-15-34-97(82)134-99/h6-60H,4-5,61H2,1-3H3
• InChIKey: MCKXGWWOSGOKAA-UHFFFAOYSA-N
• XLogP: 31.98
• TPSA: 183.04 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1832.14
LogP ≤ 5	31.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate?

The IUPAC name of ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate (CID 155467000) is ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate.

What is the SMILES notation for ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate?

The canonical SMILES for ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate is CCOC(=O)c1ccccc1-c1ccc2c3ccc(-c4cccc(COC(=O)c5ccc(-c6ccc7c8ccc(-c9ccc(C(=O)OC)cc9)cc8c8nc9c(-c%10ccc%11sc%12ccccc%12c%11c%10)sc(-c%10ccc%11sc%12ccccc%12c%11c%10)c9nc8c7c6)cc5)c4C(=O)OCC)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1.

What is the InChIKey of ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate?

The InChIKey is MCKXGWWOSGOKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H70N4O10S4/c1-4-128-117(125)85-25-7-6-20-73(85)68-45-51-77-78-52-46-69(58-93(78)104-103(92(77)57-68)121-107-108(122-104)114(87-30-18-28-84-80-22-9-13-32-95(80)132-110(84)87)136-113(107)86-29-17-27-83-79-21-8-12-31-94(79)131-109(83)86)74-26-16-19-72(100(74)118(126)129-5-2)61-130-116(124)65-41-37-63(38-42-65)67-44-50-76-75-49-43-66(62-35-39-64(40-36-62)115(123)127-3)55-90(75)101-102(91(76)56-67)120-106-105(119-101)111(70-47-53-98-88(59-70)81-23-10-14-33-96(81)133-98)135-112(106)71-48-54-99-89(60-71)82-24-11-15-34-97(82)134-99/h6-60H,4-5,61H2,1-3H3.

What are the key properties of ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate?

ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate has a molecular weight of 1832.14 g/mol, XLogP of 31.98, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[17,19-di(dibenzofuran-4-yl)-11-(2-ethoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-6-[[4-[17,19-di(dibenzothiophen-2-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoyl]oxymethyl]benzoate is sourced from PubChem (CID 155467000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).