2-Deoxycucurbitacin D
PubChem CID: 21597452
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| Compound Synonyms | 2-deoxycucurbitacin D, (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione, (8S,9R,10R,13R,14S,16R,17R)-17-((E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-16-hydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthrene-3,11-dione, CHEMBL493647, 639069-21-9 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C30H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMFVVUWIGLRRLZ-NTLQYXAJSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.68 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.475 |
| Compound Name | 2-Deoxycucurbitacin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.330791200000003 |
| Inchi | InChI=1S/C30H44O6/c1-25(2,35)14-13-22(33)30(8,36)24-19(31)15-27(5)20-11-9-17-18(10-12-21(32)26(17,3)4)29(20,7)23(34)16-28(24,27)6/h9,13-14,18-20,24,31,35-36H,10-12,15-16H2,1-8H3/b14-13+/t18-,19-,20+,24+,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]3CCC(=O)C4(C)C)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sloanea Zuliaensis (Plant) Rel Props:Source_db:npass_chem_all