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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
Topological Polar Surface Area 394.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 78.0
Isotope Atom Count 0.0
Molecular Complexity 2090.0
Database Name cmaup_ingredients;pubchem
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
Nih Violation True
Prediction Hob 0.0
Target Id NPT38
Xlogp -1.5
Is Pains False
Molecular Formula C54H90O24
Prediction Swissadme 0.0
Inchi Key RKMLZLOLTFLUQX-OVZYVKQASA-N
Fcsp3 0.9444444444444444
Rotatable Bond Count 16.0
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
Brenk Violation True
Monoisotopic Mass 1122.58
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1123.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 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
Defined Bond Stereocenter Count 0.0

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