(4R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-6-one
PubChem CID: 162929376
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (4R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C36H58O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWUIQMCEPSLEEN-FYQOYAEYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.428 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.85 |
| Compound Name | (4R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.413 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 618.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.250882400000003 |
| Inchi | InChI=1S/C36H58O8/c1-19-27(40)28(41)29(42)30(43-19)44-26-17-31(2,3)15-21-20-9-10-23-32(4)13-12-24(38)34(6,18-37)22(32)11-14-35(23,7)36(20,8)25(39)16-33(21,26)5/h9,19,21-24,26-30,37-38,40-42H,10-18H2,1-8H3/t19-,21-,22+,23+,24-,26+,27-,28+,29+,30-,32-,33+,34+,35+,36-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CC(C[C@@H]3[C@]2(CC(=O)[C@@]4(C3=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O)C)C)C)C)(C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients