[(2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4-hydroxy-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
PubChem CID: 101945372
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| Topological Polar Surface Area | 212.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4-hydroxy-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C36H62O12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXIIXJROIUGROV-SDCTZQJSSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.036 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.203 |
| Compound Name | [(2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4-hydroxy-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.396 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.396 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 718.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.468871400000004 |
| Inchi | InChI=1S/C36H62O12S/c1-31(2)22-11-14-34(6)23(9-8-20-26-19(32(3,4)42)10-15-36(26,18-38)24(39)16-35(20,34)7)33(22,5)13-12-25(31)47-30-29(48-49(43,44)45)28(41)27(40)21(17-37)46-30/h19-30,37-42H,8-18H2,1-7H3,(H,43,44,45)/t19-,20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,33+,34-,35-,36+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@]5([C@@H]4[C@@H](CC5)C(C)(C)O)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OS(=O)(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Begonia Nantoensis (Plant) Rel Props:Source_db:cmaup_ingredients