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(6S)-6-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-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-2,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-1-en-3-one

PubChem CID: 122179021

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Compound Synonyms CHEMBL3581709, BDBM50090475
Prediction Swissadme 0.0
Topological Polar Surface Area 394.0
Hydrogen Bond Donor Count 15.0
Inchi Key RKMLZLOLTFLUQX-OVZYVKQASA-N
Fcsp3 0.9444444444444444
Rotatable Bond Count 16.0
Heavy Atom Count 78.0
Compound Name (6S)-6-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-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-2,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-1-en-3-one
Prediction Hob Swissadme 0.0
Exact Mass 1122.58
Formal Charge 0.0
Monoisotopic Mass 1122.58
Isotope Atom Count 0.0
Molecular Complexity 2090.0
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1123.3
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 31.0
Iupac Name (6S)-6-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-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-2,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-1-en-3-one
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.771898000000004
Inchi InChI=1S/C54H90O24/c1-21(2)24(57)11-15-54(9,78-48-43(70)39(66)36(63)29(75-48)20-71-46-41(68)37(64)33(60)22(3)72-46)23-10-13-53(8)32(23)25(58)16-31-51(6)17-26(59)45(50(4,5)30(51)12-14-52(31,53)7)77-49-44(40(67)35(62)28(19-56)74-49)76-47-42(69)38(65)34(61)27(18-55)73-47/h22-23,25-49,55-56,58-70H,1,10-20H2,2-9H3/t22-,23-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@](C)(CCC(=O)C(=C)C)[C@H]3CC[C@@]4([C@@H]3[C@@H](C[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)O)C)O)O)O)O)O)O
Target Id NPT38
Xlogp -1.5
Defined Bond Stereocenter Count 0.0
Molecular Formula C54H90O24

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