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Regeol A

PubChem CID: 10694409

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Compound Synonyms Regeol A, CHEMBL402213, BDBM50242199, (2R,4S,4aR,6aR,6aR,6bR,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-2,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picen-3-one, 194025-76-8
Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 796.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id P07943
Iupac Name (2R,4S,4aR,6aR,6aR,6bR,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-2,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picen-3-one
Prediction Hob 0.0
Xlogp 6.6
Molecular Formula C28H40O4
Prediction Swissadme 0.0
Inchi Key FKARAOWYAAUAFW-MGRBCSRPSA-N
Fcsp3 0.75
Logs -3.389
Rotatable Bond Count 0.0
Logd 2.724
Compound Name Regeol A
Prediction Hob Swissadme 0.0
Exact Mass 440.293
Formal Charge 0.0
Monoisotopic Mass 440.293
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 440.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -6.856018800000001
Inchi InChI=1S/C28H40O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h14-15,20-21,24,29,31-32H,7-13H2,1-6H3/t15-,20+,21-,24-,25+,26-,27-,28+/m1/s1
Smiles C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3CCC5=C(C(=C(C=C54)O)O)C)C)C)C)([C@@H](C1=O)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0