dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate

C59H58N4O7 — CID 135440257

About dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate

dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate (PubChem CID 135440257) has the molecular formula C59H58N4O7 and a molecular weight of 935.13 g/mol. Its IUPAC name is dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate
• PubChem CID: 135440257
• Molecular Formula: C59H58N4O7
• Molecular Weight: 935.13 g/mol
• Exact Mass: 934.43
• IUPAC Name: dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate
• SMILES: CCC1=C(C)c2cc3[nH]c(c(CC)c3C)c(-c3ccc(C(=O)OCc4ccccc4)cc3)c3nc(cc4[nH]c(c(-c5ccc(OC)cc5)c1n2)C1=CC=C(C(=O)OC)[C@@H](C(=O)OC)[C@]14C)C(C)=C3CC
• InChI: InChI=1S/C59H58N4O7/c1-11-40-32(4)45-29-46-33(5)41(12-2)54(61-46)50(37-23-25-39(67-8)26-24-37)55-44-28-27-43(57(65)68-9)51(58(66)69-10)59(44,7)48(63-55)30-47-34(6)42(13-3)53(62-47)49(52(40)60-45)36-19-21-38(22-20-36)56(64)70-31-35-17-15-14-16-18-35/h14-30,51,60,63H,11-13,31H2,1-10H3/b46-29-,48-30-,53-49-,55-50-/t51-,59+/m0/s1
• InChIKey: ZUWPVMKNOYCVBE-VTJQYVOISA-N
• XLogP: 12.53
• TPSA: 145.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.13
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate?

The IUPAC name of dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate (CID 135440257) is dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate.

What is the SMILES notation for dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate?

The canonical SMILES for dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate is CCC1=C(C)c2cc3[nH]c(c(CC)c3C)c(-c3ccc(C(=O)OCc4ccccc4)cc3)c3nc(cc4[nH]c(c(-c5ccc(OC)cc5)c1n2)C1=CC=C(C(=O)OC)[C@@H](C(=O)OC)[C@]14C)C(C)=C3CC.

What is the InChIKey of dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate?

The InChIKey is ZUWPVMKNOYCVBE-VTJQYVOISA-N. The full InChI is InChI=1S/C59H58N4O7/c1-11-40-32(4)45-29-46-33(5)41(12-2)54(61-46)50(37-23-25-39(67-8)26-24-37)55-44-28-27-43(57(65)68-9)51(58(66)69-10)59(44,7)48(63-55)30-47-34(6)42(13-3)53(62-47)49(52(40)60-45)36-19-21-38(22-20-36)56(64)70-31-35-17-15-14-16-18-35/h14-30,51,60,63H,11-13,31H2,1-10H3/b46-29-,48-30-,53-49-,55-50-/t51-,59+/m0/s1.

What are the key properties of dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate?

dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate has a molecular weight of 935.13 g/mol, XLogP of 12.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate is sourced from PubChem (CID 135440257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).