L-Glutamic acid, N-((3-beta-20-beta)-3-((N-(4-methoxy-1-(methoxycarbonyl)-4-oxobutyl)-2-O-(N-4-methoxy-1-(methoxycarbonyl)-4-oxobutyl)-beta-D-glucopyranuronamidosyl)-alpha-D-glucopyranuronamidosyl)oxy)-11,29-dioxoolean-12-en-29-yl)-, dimethyl ester, (S-(R*,R*))-
Basic information
- CAS
158109-41-2- Standard SMILES
COC(=O)CC[C@H](NC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3CC[C@]4(C)[C@H]5C(=O)C=C6[C@@H]7C[C@@](C)(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC- InChIKey
FIUAWIPUZBNQLS-CJBIJOACSA-N- Molecular formula
- C63H95N3O25
- Average molar mass
- 1,294.4 g/mol
- Monoisotopic mass
- 1,293.62546552
Names & identifiers
- Preferred name
- L-Glutamic acid, N-((3-beta-20-beta)-3-((N-(4-methoxy-1-(methoxycarbonyl)-4-oxobutyl)-2-O-(N-4-methoxy-1-(methoxycarbonyl)-4-oxobutyl)-beta-D-glucopyranuronamidosyl)-alpha-D-glucopyranuronamidosyl)oxy)-11,29-dioxoolean-12-en-29-yl)-, dimethyl ester, (S-(R*,R*))-
- IUPAC
- dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate
Names & synonyms
158109-41-2L-Glutamic acid, N-((3-beta-20-beta)-3-((N-(4-methoxy-1-(methoxycarbonyl)-4-oxobutyl)-2-O-(N-4-methoxy-1-(methoxycarbonyl)-4-oxobutyl)-beta-D-glucopyranuronamidosyl)-alpha-D-glucopyranuronamidosyl)oxy)-11,29-dioxoolean-12-en-29-yl)-, dimethyl ester, (S-(R*,R*))-RefChem:1088179CHEMBL4471097
Database identifiers
- CAS
158109-41-2- PubChem CID
- 3074465
- ChEMBL
CHEMBL4471097
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 400 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 25
- Rotatable bonds
- 28
- Heavy atoms
- 91
- Formal charge
- 0
- Complexity
- 2,800
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