3-Phorbinepropanoic acid, 21-carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S,4S,21R)-

HCID 175336

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Basic information

CAS: 72939-69-6
Standard SMILES: C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)O)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C
InChIKey: GQVAZHASYFESNP-KGFWSFAHSA-N
Molecular formula: C34H34N4O5
Average molar mass: 578.7 g/mol
Monoisotopic mass: 578.2529202

Overview

13(2)-carboxypyropheophorbide a is a pheophorbide. It is a conjugate acid of a 13(2)-carboxypyropheophorbide a(2-).

Names & identifiers

Preferred name: 3-Phorbinepropanoic acid, 21-carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S,4S,21R)-
IUPAC: (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-4-hydroxy-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-undecaene-3-carboxylic acid

Names & synonyms

72939-69-613(2)-carboxypyropheophorbide a3-Phorbinepropanoic acid, 21-carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S,4S,21R)-(3S,4S,21R)-3-(2-carboxyethyl)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-21-carboxylic acidC-13(2)-carboxypyropheophorbide aC-13(2)-Carboxylpyropheophorbide aEINECS 277-114-4CHEBI:48399DTXSID50888330C-132-Carboxylpyropheophorbide aGQVAZHASYFESNP-KGFWSFAHSA-NHSGTVFFMFUJNOZ-XGIKDZPFSA-N

Show more names

(3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-4-hydroxy-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-undecaene-3-carboxylic acidC18063Q27121184(3S,4S,21R)-21-Carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid(3S,4S,21R)-3-(2-Carboxyethyl)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylic acid(3S-(3alpha,4beta,21beta))-21-Carboxy-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-3-propionic acid

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 144 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 9
Rotatable bonds: 6
Heavy atoms: 43
Formal charge: 0
Complexity: 1,800

Chemistry & industry

Uses & manufacturing

General Manufacturing Information3-Phorbinepropanoic acid, 21-carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S,4S,21R)-: INACTIVE

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Compound notes

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