(3R,4R,5S,6S)-2-methyl-6-[4,4,9,13,14-pentamethyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
PubChem CID: 23304520
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 259.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Inchi Key | WBYJYPOPDKQBQJ-JCVPORGESA-N |
| Fcsp3 | 0.9523809523809524 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 57.0 |
| Compound Name | (3R,4R,5S,6S)-2-methyl-6-[4,4,9,13,14-pentamethyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 816.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 816.487 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (3R,4R,5S,6S)-2-methyl-6-[4,4,9,13,14-pentamethyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.841042600000004 |
| Inchi | InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3/t19-,20?,22?,23+,24+,25?,26?,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,40?,41?,42?/m0/s1 |
| Smiles | C[C@@H](C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@H](O5)CO[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H](C(C)(C)O)O)O)O |
| Xlogp | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C42H72O15 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients