Basic information
- CAS
72984-33-9- 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.[Na+].[Na+]- InChIKey
AVNUUXZZPMAGJR-YMZOKDGGSA-L- Molecular formula
- C34H32N4Na2O5
- Average molar mass
- 622.6 g/mol
- Monoisotopic mass
- 622.2168087
Names & identifiers
- Preferred name
- 3-Phorbinepropanoic acid, 21-carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, disodium salt, (3S,4S,21R)-
- IUPAC
- disodium;(3R,21S,22S)-22-(2-carboxylatoethyl)-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-carboxylate
Names & synonyms
72984-33-9EINECS 277-166-8DTXSID6013409443-Phorbinepropanoic acid, 21-carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, disodium salt, (3S,4S,21R)-3-Phorbinepropanoic acid, 21-carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, sodium salt (1:2), (3S,4S,21R)-Disodium (3S(3alpha,4beta,21beta))-21-carboxy-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-3-propionateDisodium (3S,4S,21R)-3-(2-carboxylatoethyl)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylate
Database identifiers
- CAS
72984-33-9- PubChem CID
- 175353
- DTXSID
DTXSID601340944- EC Number
- 277-166-8
- Nikkaji
- J358.719C
Properties
Computed structural properties
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,790
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Phorbinepropanoic acid, 21-carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, sodium salt (1:2), (3S,4S,21R)-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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