Digilanide C, deacetyl-
PubChem CID: 2996
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NSC7531, Deacetyl-lanatoside C, NCGC00159441-02, Digilanide C, deacetyl-, DTXSID30860210, NSC-7531, 3-{[Hexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide, 4-(12,14-dihydroxy-3-((4-hydroxy-5-((4-hydroxy-5-((4-hydroxy-6-methyl-5-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2-yl)oxy)-6-methyltetrahydro-2h-pyran-2-yl)oxy)-6-methyltetrahydro-2h-pyran-2-yl)oxy)-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)furan-2(5h)-one |
|---|---|
| Topological Polar Surface Area | 282.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[12,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C47H74O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBATZBGFDSVCJD-UHFFFAOYSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -2.833 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.518 |
| Compound Name | Digilanide C, deacetyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 942.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 942.482 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 943.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.712158000000004 |
| Inchi | InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3 |
| Smiles | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients