AG001OVH

15664-29-6 | 3-​Phorbinepropanoic acid, 9-​ethenyl-​14-​ethyl-​21-​(methoxycarbonyl)​-​4,​8,​13,​18-​tetramethyl-​20-​oxo-​, (3S,​4S,​21R)​-

AG001OVH

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CAS Number	15664-29-6
Catalog Number	AG001OVH(AGN-PC-0Q757B)
Chemical Name	3-​Phorbinepropanoic acid, 9-​ethenyl-​14-​ethyl-​21-​(methoxycarbonyl)​-​4,​8,​13,​18-​tetramethyl-​20-​oxo-​, (3S,​4S,​21R)​-
EC Number	239-738-5
IUPAC Name	3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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(24),19-undecaen-22-yl]propanoic acid
InChI	InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1
InChI Key	RKEBXTALJSALNU-LDCXZXNSSA-N
MDL Number	MFCD00210345
Molecular Formula	C35H36N4O5
Molecular Weight	592.6841
NSC Number	75783
SMILES	C(=O)(OC)[C@@H]1C2=c3c(C1=O)c(/c(=C/C1=N/C(=Cc4[nH]c(/C=C/5N=C2[C@@H](CCC(=O)O)[C@@H]5C)c(C)c4C=C)/C(=C1CC)C)/[nH]3)C
UNII	IA2WNI2HO2
Synonyms	2-deacetyl-2-vinylbacteriopheophorbide, pheophorbide a, Pheophorbide a, 15664-29-6, Phaeophorbid a, Phaeophorbid-a, UNII-IA2WNI2HO2, EINECS 239-738-5, IA2WNI2HO2, CHEBI:38257, 3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (3S,4S,21R)-, (2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid, (3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid, (3S-(3alpha,4beta,21beta))-14-Ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-3-propionic acid, 3-[(3S,4S,21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid, phaeophorbide, CCRIS 8091, pheophorbide a, AldrichCPR, SCHEMBL56439, SCHEMBL579034, The ligand of Chlorophyllide a, CHEMBL510103, CHEMBL2006244, NSFSLUUZQIAOOX-LDCXZXNSSA-N, Pheophorbide-a, >=90% (HPLC), NSC-75783, NCI60_041663, LS-186776, LS-187452, 664P296, (17S,18S,22R)-3,8,13,17-Tetramethyl-7-ethyl-12-vinyl-21-oxo-22-(methoxycarbonyl)-17,18,21,22-tetrahydro-21H,23H-cyclopenta[at]porphyrin-18-propanoic acid, 3-[(3R,8Z,13Z,19Z,21S,22S)-11-Ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-16-vinyl-7,23,24,25-tetraazahexacyclo[18.2.1.1~5,8~.1~10,13~.1~15,18~.0~2,6~]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoic acid, Phaeophorbide A, C35H36N4O5, NSC75783, 2-deacetyl-2-vinylbacteriopheophorbide, C35-H36-N4-O5, CID5323510, C18021, C032623, 3-(ethyl-methoxycarbonyl-tetramethyl-oxo-vinyl-[?]yl)propanoic acid, )]-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-3-propionic acid, [3S-(3alpha,4beta,21beta)]-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-3-propionic acid, 3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, [3S-(3.alpha.,4.beta.,21.beta.)]-,

Complexity	1810
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	592.269g/mol
Formal Charge	0
Heavy Atom Count	44
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	592.696g/mol
Monoisotopic Mass	592.269g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	133A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number