[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
PubChem CID: 21629602
Connections displayed (default: 10).
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| Topological Polar Surface Area | 447.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C57H93O28S- |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSTQBYBAMZOJMN-NSIUBSHMSA-M |
| Fcsp3 | 0.9473684210526316 |
| Logs | -2.499 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.521 |
| Compound Name | [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1257.56 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 1257.56 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1258.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.400342000000007 |
| Inchi | InChI=1S/C57H94O28S/c1-21(2)16-26(59)19-57(9,71)34-11-10-29-28-18-32(31-17-27(85-86(72,73)74)12-14-55(31,7)30(28)13-15-56(29,34)8)79-52-45(70)47(38(63)25(6)77-52)82-54-49(84-51-43(68)40(65)36(61)23(4)76-51)44(69)46(33(20-58)80-54)81-53-48(41(66)37(62)24(5)78-53)83-50-42(67)39(64)35(60)22(3)75-50/h13,21-25,27-29,31-54,58,60-71H,10-12,14-20H2,1-9H3,(H,72,73,74)/p-1/t22-,23-,24-,25-,27+,28+,29+,31-,32+,33-,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44+,45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)O[C@H]5[C@@H]([C@H](O[C@H]([C@@H]5O)O[C@H]6C[C@H]7[C@@H]8CC[C@@H]([C@]8(CC=C7[C@@]9([C@@H]6C[C@H](CC9)OS(=O)(=O)[O-])C)C)[C@](C)(CC(=O)CC(C)C)O)C)O)CO)C)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Pycnostachya (Plant) Rel Props:Source_db:cmaup_ingredients