23,24-Dihydrocucurbitacin F
PubChem CID: 54747446
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| Compound Synonyms | 23,24-Dihydrocucurbitacin F |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3S,8S,9R,10R,13R,14S,16R)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C30H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVBWBGOEAVGFTN-PLAHCOOKSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.066 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.116 |
| Compound Name | 23,24-Dihydrocucurbitacin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9983834000000016 |
| Inchi | InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23?,24-,27+,28-,29+,30?/m1/s1 |
| Smiles | C[C@@]12C[C@H](C([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)C(C)(C(=O)CCC(C)(C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hemsleya Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hemsleya Pengxianensis (Plant) Rel Props:Source_db:cmaup_ingredients