(2S,3R,4S,5R)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol
PubChem CID: 101412375
Connections displayed (default: 10).
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| Topological Polar Surface Area | 295.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C53H86O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXFUWJQZQGWIOY-FETLVNPKSA-N |
| Fcsp3 | 0.9245283018867924 |
| Logs | -4.186 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.377 |
| Compound Name | (2S,3R,4S,5R)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1042.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1042.57 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1043.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.750956200000004 |
| Inchi | InChI=1S/C53H86O20/c1-23(2)18-25-19-26(45(64-9)68-25)27-12-16-53(8)29-10-11-33-50(4,5)34(14-15-51(33,6)28(29)13-17-52(27,53)7)70-49-44(43(38(60)32(20-54)69-49)72-47-40(62)37(59)31(56)22-66-47)73-48-41(63)42(35(57)24(3)67-48)71-46-39(61)36(58)30(55)21-65-46/h10,18,24-28,30-49,54-63H,11-17,19-22H2,1-9H3/t24-,25-,26-,27-,28-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,49-,51+,52-,53+/m0/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]3CC[C@@]4([C@H]5CC[C@]6([C@@H](CC[C@@]6(C5=CC[C@H]4C3(C)C)C)[C@@H]7C[C@@H](O[C@@H]7OC)C=C(C)C)C)C)CO)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients