Cas no 29169-79-7 (3-Phorbinepropanoicacid,3,4-didehydro-9,14-diethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-,methyl ester (9CI))
29169-79-7 structure
Product Name:3-Phorbinepropanoicacid,3,4-didehydro-9,14-diethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-,methyl ester (9CI)
CAS No:29169-79-7
MF:C36H38N4O5
MW:606.710729122162
CID:239379
PubChem ID:168864
Update Time:2025-04-19
3-Phorbinepropanoicacid,3,4-didehydro-9,14-diethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-,methyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 3-Phorbinepropanoicacid,3,4-didehydro-9,14-diethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-,methyl ester (9CI)
- Methyl phaeoporphyrin a(5)
- 29169-79-7
- Me-Php-a5
- 3-Phorbinepropanoic acid, 3,4-didehydro-9,14-diethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, methyl ester
- methyl 11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaene-3-carboxylate
-
- Inchi： 1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h13-15,32,37,42H,9-12H2,1-8H3/b23-13-,27-14-,28-15-,33-31-
- InChI Key： ASWZCZBSLCQCBI-RELRFEJVSA-N
- SMILES： OC1=C2C(C)=C3C=C4C(CC)=C(C)C(C=C5C(CC)=C(C)C(=CC6C(C)=C(CCC(=O)OC)C(=C(C2=N3)C1C(=O)OC)N=6)N5)=N4 |t:6,14,21,33|
Computed Properties
- Exact Mass: 606.28422
- Monoisotopic Mass: 606.28422
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 45
- Rotatable Bond Count: 8
- Complexity: 1120
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 127
- XLogP3: 2.5
3-Phorbinepropanoicacid,3,4-didehydro-9,14-diethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-,methyl ester (9CI) Related Literature
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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