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[(2R)-2-[(2S,4bS,7R)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate

PubChem CID: 102080494

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Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 874.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(2R)-2-[(2S,4bS,7R)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate
Prediction Hob 0.0
Xlogp 2.2
Molecular Formula C28H46O9
Prediction Swissadme 0.0
Inchi Key ITRHSIFUIWDEGO-BGLVIBQWSA-N
Fcsp3 0.8928571428571429
Logs -4.089
Rotatable Bond Count 7.0
Logd 2.127
Compound Name [(2R)-2-[(2S,4bS,7R)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 526.314
Formal Charge 0.0
Monoisotopic Mass 526.314
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 526.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -4.016735400000002
Inchi InChI=1S/C28H46O9/c1-15(30)35-14-20(31)27(4)10-8-17-16(12-27)6-7-19-26(2,3)21(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29,31-34H,6-11,13-14H2,1-5H3/t17?,18-,19?,20+,21-,22-,23+,24-,25+,27+,28+/m1/s1
Smiles CC(=O)OC[C@@H]([C@]1(CCC2C(=C1)CCC3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

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