(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-ethoxy-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 101412378
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-ethoxy-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C44H72O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXPLNLUCIZYQKD-BXOMEGNASA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -1.077 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.759 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-ethoxy-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 792.502 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 792.502 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 793.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.205797600000005 |
| Inchi | InChI=1S/C44H72O12/c1-10-51-38-25(20-24(54-38)19-22(2)3)26-13-17-44(9)28-11-12-30-41(5,6)31(15-16-42(30,7)27(28)14-18-43(26,44)8)56-40-37(50)35(48)33(46)29(55-40)21-52-39-36(49)34(47)32(45)23(4)53-39/h11,19,23-27,29-40,45-50H,10,12-18,20-21H2,1-9H3/t23-,24-,25-,26-,27-,29+,30-,31-,32-,33+,34+,35-,36+,37+,38-,39+,40-,42+,43-,44+/m0/s1 |
| Smiles | CCO[C@@H]1[C@@H](C[C@@H](O1)C=C(C)C)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)O)C)C)C |
| Nring | 1.0 |
| 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