[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate
PubChem CID: 11968399
Connections displayed (default: 10).
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| Topological Polar Surface Area | 176.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C41H54O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDCVKYZRDPKZGJ-KBJRVHNNSA-N |
| Fcsp3 | 0.7560975609756098 |
| Logs | -4.418 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.221 |
| Compound Name | [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.351 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 770.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.637187800000001 |
| Inchi | InChI=1S/C41H54O14/c1-20(42)50-33-34(51-21(2)43)37(55-38(53-23(4)45)35(33)52-22(3)44)48-19-30-36(47)54-31-17-40(30,6)49-18-26(31)28-14-13-27-25-12-11-24-9-8-10-32(46)41(24,7)29(25)15-16-39(27,28)5/h8,10-11,25-31,33-35,37-38H,9,12-19H2,1-7H3/t25?,26?,27?,28?,29?,30?,31?,33-,34-,35+,37-,38+,39?,40?,41?/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)OC(=O)C)OCC2C(=O)OC3CC2(OCC3C4CCC5C4(CCC6C5CC=C7C6(C(=O)C=CC7)C)C)C)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients