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(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1S,3aR,9aR,11S,11aS)-7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-4,6-dimethylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 3036963

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Compound Synonyms (2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1S,3aR,9aR,11S,11aS)-7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-4,6-dimethylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Topological Polar Surface Area 298.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 66.0
Isotope Atom Count 0.0
Molecular Complexity 1670.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 21.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(10R,12S,13S,14R,17S)-17-[(2S)-4,6-dimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 2.4
Molecular Formula C48H82O18
Prediction Swissadme 0.0
Inchi Key IRBVCFDYIGGFFY-ADSMOORZSA-N
Fcsp3 0.9583333333333334
Logs -3.755
Rotatable Bond Count 13.0
Logd 3.117
Compound Name (2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1S,3aR,9aR,11S,11aS)-7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-4,6-dimethylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 946.55
Formal Charge 0.0
Monoisotopic Mass 946.55
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 947.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -6.334929200000005
Inchi InChI=1S/C48H82O18/c1-21(2)15-22(3)17-48(8,66-43-40(60)37(57)34(54)28(19-50)62-43)24-11-13-47(7)23-9-10-30-45(4,5)31(12-14-46(30,6)25(23)16-26(52)32(24)47)64-44-41(38(58)35(55)29(20-51)63-44)65-42-39(59)36(56)33(53)27(18-49)61-42/h15,22-44,49-60H,9-14,16-20H2,1-8H3/t22?,23?,24-,25?,26-,27+,28+,29+,30?,31?,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48-/m0/s1
Smiles CC(C[C@@](C)([C@H]1CC[C@]2([C@H]1[C@H](CC3C2CCC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=C(C)C
Nring 7.0
Defined Bond Stereocenter Count 0.0

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