(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID: 44139485
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| Compound Synonyms | CHEMBL560027 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | AGWNREQWNPJWPL-VOKXYEOFSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Compound Name | (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.319 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 534.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.6788780000000028 |
| Inchi | InChI=1S/C30H46O8/c1-25(2,37)11-10-21(34)29(7,38)23-19(33)13-27(5)20-9-8-16-17(12-18(32)24(36)26(16,3)4)30(20,15-31)22(35)14-28(23,27)6/h8,17-20,23,31-33,37-38H,9-15H2,1-7H3/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 |
| Smiles | C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)CO)C)[C@](C)(C(=O)CCC(C)(C)O)O)O |
| Xlogp | 1.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H46O8 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:cmaup_ingredients