methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate

C38H37N5O4 — CID 11319943

IUPACmethyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate
SMILESCCc1c(C)c2cc3nc4c(ccc5nccc3c54)c3nc(cc4[nH]c(cc1[nH]2)c(C)c4CCC(=O)OC)C(CCC(=O)OC)=C3C
InChIInChI=1S/C38H37N5O4/c1-7-22-19(2)28-17-33-25-14-15-39-27-11-8-26(38(43-33)36(25)27)37-21(4)24(10-13-35(45)47-6)32(42-37)18-31-23(9-12-34(44)46-5)20(3)29(41-31)16-30(22)40-28/h8,11,14-18,40-41H,7,9-10,12-13H2,1-6H3/b28-17-,29-16-,30-16-,31-18-,32-18-,33-17-,37-26-
InChIKeyGNCGPYRMWNGJII-AGUDHCLUSA-N
MW627.75 g/mol
LogP7.90
Rot. Bonds7

About methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate

methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate (PubChem CID 11319943) has the molecular formula C38H37N5O4 and a molecular weight of 627.75 g/mol. Its IUPAC name is methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate
PubChem CID11319943
Molecular FormulaC38H37N5O4
Molecular Weight627.75 g/mol
Exact Mass627.28
IUPAC Namemethyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate
SMILESCCc1c(C)c2cc3nc4c(ccc5nccc3c54)c3nc(cc4[nH]c(cc1[nH]2)c(C)c4CCC(=O)OC)C(CCC(=O)OC)=C3C
InChIInChI=1S/C38H37N5O4/c1-7-22-19(2)28-17-33-25-14-15-39-27-11-8-26(38(43-33)36(25)27)37-21(4)24(10-13-35(45)47-6)32(42-37)18-31-23(9-12-34(44)46-5)20(3)29(41-31)16-30(22)40-28/h8,11,14-18,40-41H,7,9-10,12-13H2,1-6H3/b28-17-,29-16-,30-16-,31-18-,32-18-,33-17-,37-26-
InChIKeyGNCGPYRMWNGJII-AGUDHCLUSA-N
XLogP7.90
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate with MolForge

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Related Compounds

methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10508854
methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 46222717
methyl 3-[7,12-diethyl-3-(3-methoxy-3-oxopropyl)-8,13,17,18-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 164679333
methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10700129
methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate
CID 23264045
methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 101270557
methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
CID 10580588
methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 11169988
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
(2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
CID 11803488
methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 23258165

Frequently Asked Questions

What is the IUPAC name of methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate?
The IUPAC name of methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate (CID 11319943) is methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate.
What is the SMILES notation for methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate?
The canonical SMILES for methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate is CCc1c(C)c2cc3nc4c(ccc5nccc3c54)c3nc(cc4[nH]c(cc1[nH]2)c(C)c4CCC(=O)OC)C(CCC(=O)OC)=C3C.
What is the InChIKey of methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate?
The InChIKey is GNCGPYRMWNGJII-AGUDHCLUSA-N. The full InChI is InChI=1S/C38H37N5O4/c1-7-22-19(2)28-17-33-25-14-15-39-27-11-8-26(38(43-33)36(25)27)37-21(4)24(10-13-35(45)47-6)32(42-37)18-31-23(9-12-34(44)46-5)20(3)29(41-31)16-30(22)40-28/h8,11,14-18,40-41H,7,9-10,12-13H2,1-6H3/b28-17-,29-16-,30-16-,31-18-,32-18-,33-17-,37-26-.
What are the key properties of methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate?
methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate has a molecular weight of 627.75 g/mol, XLogP of 7.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate is sourced from PubChem (CID 11319943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).