(2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 162930012
Connections displayed (default: 10).
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C52H76O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYYNEJWFGGVJQZ-WVVFHAMESA-N |
| Fcsp3 | 0.5 |
| Logs | -4.461 |
| Rotatable Bond Count | 20.0 |
| Logd | 1.619 |
| Compound Name | (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 892.534 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 892.534 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 893.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 13.0 |
| Esol | -9.337041600000003 |
| Inchi | InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1 |
| Smiles | C[C@@H]1O[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H](C(O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/[C@H](O[C@@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C)C(O)(C)C)\C)\C)\C)/C)/C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 13.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients