Betulinic acid NH-DodecCOOH deriv.
Basic information
- CAS
174740-44-4- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
QAHGUQMAFUOCRE-LBPZTPFYSA-N- Molecular formula
- C43H73NO4
- Average molar mass
- 668 g/mol
- Monoisotopic mass
- 667.55395981
Names & identifiers
- Preferred name
- Betulinic acid NH-DodecCOOH deriv.
- IUPAC
- 13-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]tridecanoic acid
Names & synonyms
174740-44-4Betulinic acid NH-DodecCOOH deriv.DTXSID80938559N-(3beta-Hydroxylup-20(29)-en-28-oyl)-13-aminotridecanoic acidTridecanoic acid, 13-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-N-[3.beta.-Hydroxylup-20(29)-en-28-oyl]-13-aminotridecanoic acid13-{[3,28-Dihydroxylup-20(29)-en-28-ylidene]amino}tridecanoic acid13-{[3beta,28-Dihydroxylup-20(29)-en-28-ylidene]amino}tridecanoic acidTridecanoic acid, 13-[[(3.beta.)-3-hydroxy-28-oxolup-20(29)-en-28-yl]amino]-13-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]tridecanoic acid
Database identifiers
- CAS
174740-44-4- PubChem CID
- 463463
- DTXSID
DTXSID80938559
Properties
Computed structural properties
- XLogP
- 12.3
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 15
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,160
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