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CID 10394654

PubChem CID: 10394654

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Compound Synonyms alpha-Amyrin palmitate, 22255-10-3, [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate, ??-Amyrin palmitate, Urs-12-en-3-ol, 3-hexadecanoate, (3, A)-, SCHEMBL4426242, CHEBI:176284, EX-A7101, HY-N2843, AKOS040761338, FS-9608, Urs-12-en-3-ol, hexadecanoate, (3)-, CS-0023419, Urs-12-en-3-ol, palmitate, 3-Palmitoyl--amyrin, -Amyrin hexadecanoate, -Amyrin palmitate, -Amyryl hexadecanoate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class Ursane and Taraxastane triterpenoids
Deep Smiles CCCCCCCCCCCCCCCC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@H]CC6))C))))C)))))))))C)))))C
Heavy Atom Count 48.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1100.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 16.9
Gsk 4 400 Rule False
Molecular Formula C46H80O2
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Prediction Swissadme 0.0
Inchi Key BHPGRVQWTLDDQX-IBZMRETLSA-N
Silicos It Class Insoluble
Fcsp3 0.9347826086956522
Logs -8.489
Rotatable Bond Count 16.0
Logd 7.732
Synonyms alpha amyrin palmitate, alpha-amyrin palmitate, alpha-amyrin-palmitate
Esol Class Insoluble
Functional Groups CC(=O)OC, CC=C(C)C
Compound Name CID 10394654
Prediction Hob Swissadme 0.0
Exact Mass 664.616
Formal Charge 0.0
Monoisotopic Mass 664.616
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 665.1
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -13.561192799999997
Inchi InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37+,38-,39+,41+,43-,44+,45-,46-/m1/s1
Smiles CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids