[(3R,4R,5R,6S)-6-[[(3S,5R,9S,10R,13R,14R,17S)-17-acetyl-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate
PubChem CID: 21672092
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| Topological Polar Surface Area | 517.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 89.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | [(3R,4R,5R,6S)-6-[[(3S,5R,9S,10R,13R,14R,17S)-17-acetyl-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C53H86O33S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVXZMJLMKFIOSS-PDXWZLQCSA-N |
| Fcsp3 | 0.9433962264150944 |
| Logs | -0.262 |
| Rotatable Bond Count | 20.0 |
| Logd | -0.034 |
| Compound Name | [(3R,4R,5R,6S)-6-[[(3S,5R,9S,10R,13R,14R,17S)-17-acetyl-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1346.42 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1346.42 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.423421800000007 |
| Inchi | InChI=1S/C53H86O33S3/c1-21(54)23-11-15-53(7)25-9-10-30-50(3,4)31(13-14-51(30,5)24(25)12-16-52(23,53)6)81-48-43(35(59)29(18-75-48)86-89(70,71)72)85-49-44(84-45-36(60)32(56)26(55)17-74-45)37(61)40(22(2)78-49)82-47-39(63)42(34(58)28(80-47)20-77-88(67,68)69)83-46-38(62)41(73-8)33(57)27(79-46)19-76-87(64,65)66/h9,22-24,26-49,55-63H,10-20H2,1-8H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)/t22-,23-,24-,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+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@@]4([C@@H]5CC[C@@]6([C@H](CC[C@]6(C5=CC[C@H]4C3(C)C)C)C(=O)C)C)C)OS(=O)(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COS(=O)(=O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O)OC)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients