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3-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-3-oxopropanoic acid

PubChem CID: 50917280

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Topological Polar Surface Area 284.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1930.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 21.0
Iupac Name 3-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-3-oxopropanoic acid
Prediction Hob 0.0
Xlogp 2.7
Molecular Formula C48H74O19
Prediction Swissadme 0.0
Inchi Key BNTPSXOHFWUAIB-UCTCECGMSA-N
Fcsp3 0.9166666666666666
Logs -3.541
Rotatable Bond Count 15.0
Logd 1.463
Compound Name 3-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-3-oxopropanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 954.482
Formal Charge 0.0
Monoisotopic Mass 954.482
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 955.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 0.0
Esol -6.460026200000002
Inchi InChI=1S/C48H74O19/c1-22(50)61-36-27(63-32(55)17-31(53)54)20-60-41(37(36)62-23(2)51)66-29-11-13-48-21-47(48)15-14-44(7)38(46(9)12-10-30(67-46)43(5,6)59)24(52)18-45(44,8)28(47)16-25(39(48)42(29,3)4)64-40-35(58)34(57)33(56)26(19-49)65-40/h24-30,33-41,49,52,56-59H,10-21H2,1-9H3,(H,53,54)/t24-,25-,26+,27+,28-,29-,30-,33+,34-,35+,36-,37+,38-,39-,40+,41-,44+,45-,46+,47-,48+/m0/s1
Smiles CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)OC(=O)CC(=O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

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