[(3R,4R,5R,6S)-6-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID: 5319281
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,4R,5R,6S)-6-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C32H50O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCGSCIAVSIGKCJ-BEEHYDAGSA-N |
| Fcsp3 | 0.84375 |
| Logs | -4.249 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.568 |
| Compound Name | [(3R,4R,5R,6S)-6-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.335 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 610.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.503494200000002 |
| Inchi | InChI=1S/C32H50O11/c1-7-31(5)13-17-8-9-21-30(3,4)22(42-29-27(38)24(35)19(14-33)41-29)10-11-32(21,6)18(17)12-23(31)43-28-26(37)25(36)20(15-39-28)40-16(2)34/h7,13,18-29,33,35-38H,1,8-12,14-15H2,2-6H3/t18?,19-,20+,21?,22?,23?,24-,25-,26+,27+,28-,29-,31?,32?/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)OC2CC3C(=CC2(C)C=C)CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microlepia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients