ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate

C53H41N5O2 — CID 164678768

IUPACethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1C[C@H]1c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)[C@@H]1C2
InChIInChI=1S/C53H41N5O2/c1-2-60-53(59)52-37-30-39-38(29-36(37)31-54-52)50-48(34-19-11-5-12-20-34)44-27-25-42(56-44)46(32-15-7-3-8-16-32)40-23-24-41(55-40)47(33-17-9-4-10-18-33)43-26-28-45(57-43)49(51(39)58-50)35-21-13-6-14-22-35/h3-28,31,38-39,54,56-57H,2,29-30H2,1H3/b46-40+,46-42-,47-41-,47-43-,48-44-,49-45-,50-48+,51-49-/t38-,39-/m1/s1
InChIKeyRHZQZMDZAVPICB-PDFZWEQHSA-N
MW779.94 g/mol
LogP12.32
Rot. Bonds6

About ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate

ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate (PubChem CID 164678768) has the molecular formula C53H41N5O2 and a molecular weight of 779.94 g/mol. Its IUPAC name is ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate.

Molecular Properties

Compound Nameethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate
PubChem CID164678768
Molecular FormulaC53H41N5O2
Molecular Weight779.94 g/mol
Exact Mass779.33
IUPAC Nameethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1C[C@H]1c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)[C@@H]1C2
InChIInChI=1S/C53H41N5O2/c1-2-60-53(59)52-37-30-39-38(29-36(37)31-54-52)50-48(34-19-11-5-12-20-34)44-27-25-42(56-44)46(32-15-7-3-8-16-32)40-23-24-41(55-40)47(33-17-9-4-10-18-33)43-26-28-45(57-43)49(51(39)58-50)35-21-13-6-14-22-35/h3-28,31,38-39,54,56-57H,2,29-30H2,1H3/b46-40+,46-42-,47-41-,47-43-,48-44-,49-45-,50-48+,51-49-/t38-,39-/m1/s1
InChIKeyRHZQZMDZAVPICB-PDFZWEQHSA-N
XLogP12.32
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.94
LogP ≤ 512.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate?
The IUPAC name of ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate (CID 164678768) is ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate.
What is the SMILES notation for ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate?
The canonical SMILES for ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate is CCOC(=O)c1[nH]cc2c1C[C@H]1c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)[C@@H]1C2.
What is the InChIKey of ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate?
The InChIKey is RHZQZMDZAVPICB-PDFZWEQHSA-N. The full InChI is InChI=1S/C53H41N5O2/c1-2-60-53(59)52-37-30-39-38(29-36(37)31-54-52)50-48(34-19-11-5-12-20-34)44-27-25-42(56-44)46(32-15-7-3-8-16-32)40-23-24-41(55-40)47(33-17-9-4-10-18-33)43-26-28-45(57-43)49(51(39)58-50)35-21-13-6-14-22-35/h3-28,31,38-39,54,56-57H,2,29-30H2,1H3/b46-40+,46-42-,47-41-,47-43-,48-44-,49-45-,50-48+,51-49-/t38-,39-/m1/s1.
What are the key properties of ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate?
ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate has a molecular weight of 779.94 g/mol, XLogP of 12.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate is sourced from PubChem (CID 164678768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).