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[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

PubChem CID: 22294572

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Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 933.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
Prediction Hob 1.0
Xlogp 7.9
Molecular Formula C32H50O3
Prediction Swissadme 0.0
Inchi Key RVSZZPCRCJYAEU-IBVIPCGLSA-N
Fcsp3 0.875
Logs -6.429
Rotatable Bond Count 3.0
Logd 5.476
Compound Name [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 482.376
Formal Charge 0.0
Monoisotopic Mass 482.376
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 482.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -7.580543800000001
Inchi InChI=1S/C32H50O3/c1-20-11-16-32(19-33)18-17-30(7)23(27(32)21(20)2)9-10-25-29(6)14-13-26(35-22(3)34)28(4,5)24(29)12-15-31(25,30)8/h9,19-21,24-27H,10-18H2,1-8H3/t20-,21+,24+,25-,26+,27+,29+,30-,31-,32-/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C=O
Nring 5.0
Defined Bond Stereocenter Count 0.0

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