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3-[(1S,2S,4aR,4bR,6aR,10R,10aS,10bR,12aR)-1,4a,4b,6a,10-pentamethyl-9-methylidene-2-propan-2-yl-3,4,5,6,7,8,10,10a,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanoic acid

PubChem CID: 101376175

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Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 769.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name 3-[(1S,2S,4aR,4bR,6aR,10R,10aS,10bR,12aR)-1,4a,4b,6a,10-pentamethyl-9-methylidene-2-propan-2-yl-3,4,5,6,7,8,10,10a,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanoic acid
Prediction Hob 1.0
Xlogp 9.3
Molecular Formula C30H50O2
Prediction Swissadme 0.0
Inchi Key DHQLERRYBRCVCO-MHISZOMXSA-N
Fcsp3 0.9
Logs -6.227
Rotatable Bond Count 4.0
Logd 5.725
Compound Name 3-[(1S,2S,4aR,4bR,6aR,10R,10aS,10bR,12aR)-1,4a,4b,6a,10-pentamethyl-9-methylidene-2-propan-2-yl-3,4,5,6,7,8,10,10a,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 442.381
Formal Charge 0.0
Monoisotopic Mass 442.381
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 442.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -8.148413600000001
Inchi InChI=1S/C30H50O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h19,21-24,26H,3,9-18H2,1-2,4-8H3,(H,31,32)/t21-,22-,23+,24+,26-,27+,28-,29+,30+/m0/s1
Smiles C[C@@H]1[C@H]2[C@H]3CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C)C)(CC[C@H]([C@]4(C)CCC(=O)O)C(C)C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

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