(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-6-[(2R,3R,4S,6S)-6-[(2R,3S,4S,6R)-4-hydroxy-2-methyl-6-[[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11125903
Connections displayed (default: 10).
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| Topological Polar Surface Area | 295.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-6-[(2R,3R,4S,6S)-6-[(2R,3S,4S,6R)-4-hydroxy-2-methyl-6-[[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C47H78O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLQJNTVCPHOYBN-ZNJQVVGJSA-N |
| Fcsp3 | 0.9574468085106383 |
| Logs | -3.572 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.601 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-6-[(2R,3R,4S,6S)-6-[(2R,3S,4S,6R)-4-hydroxy-2-methyl-6-[[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 962.509 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 962.509 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 963.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.351550200000005 |
| Inchi | InChI=1S/C47H78O20/c1-19(49)25-12-14-47(57)26-10-9-23-15-24(11-13-45(23,5)32(26)34(52)42(56)46(25,47)6)63-30-16-27(50)38(20(2)60-30)65-31-17-28(58-7)39(21(3)61-31)66-44-37(55)41(59-8)40(22(4)62-44)67-43-36(54)35(53)33(51)29(18-48)64-43/h9,19-22,24-44,48-57H,10-18H2,1-8H3/t19-,20-,21-,22-,24+,25-,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42?,43+,44+,45+,46+,47+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC=C3C2)[C@]5(CC[C@@H]([C@]5(C([C@H]4O)O)C)[C@@H](C)O)O)C)O)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dregea Volubilis (Plant) Rel Props:Source_db:cmaup_ingredients