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3-[(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]oxyoxan-2-yl]oxy-17-[1-hydroxy-5-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hex-4-enyl]-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

PubChem CID: 11968571

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Topological Polar Surface Area 306.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 65.0
Isotope Atom Count 0.0
Molecular Complexity 1680.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name 3-[(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]oxyoxan-2-yl]oxy-17-[1-hydroxy-5-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hex-4-enyl]-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob 0.0
Xlogp 2.0
Molecular Formula C47H78O18
Prediction Swissadme 0.0
Inchi Key WYRYXFWCKPVOJW-ZSJPBVOISA-N
Fcsp3 0.9361702127659576
Logs -3.233
Rotatable Bond Count 13.0
Logd 1.414
Compound Name 3-[(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]oxyoxan-2-yl]oxy-17-[1-hydroxy-5-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hex-4-enyl]-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 930.519
Formal Charge 0.0
Monoisotopic Mass 930.519
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 931.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 0.0
Esol -5.983462600000006
Inchi InChI=1S/C47H78O18/c1-22(2)8-7-14-47(60,40-37(58)34(55)31(52)25(18-48)61-40)24-11-15-44(5)23(24)9-10-29-45(44,6)16-12-28-43(3,4)30(13-17-46(28,29)21-51)64-42-39(36(57)33(54)27(20-50)63-42)65-41-38(59)35(56)32(53)26(19-49)62-41/h8,21,23-42,48-50,52-60H,7,9-20H2,1-6H3/t23?,24?,25-,26-,27-,28?,29?,30?,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,44?,45?,46?,47?/m1/s1
Smiles CC(=CCCC([C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=O)C)C)O)C
Nring 7.0
Defined Bond Stereocenter Count 0.0

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