(1S,2S,4R,6S,8S,9R,10R,13S,14R,16S,17R,21S)-8,17,21-trihydroxy-6-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,8,10,13,18,18-hexamethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-12-one
PubChem CID: 44139605
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| Compound Synonyms | CHEMBL552760 |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (1S,2S,4R,6S,8S,9R,10R,13S,14R,16S,17R,21S)-8,17,21-trihydroxy-6-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,8,10,13,18,18-hexamethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-12-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C36H56O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFXPJFXBBQEMAB-VPBSPBINSA-N |
| Fcsp3 | 0.8611111111111112 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1S,2S,4R,6S,8S,9R,10R,13S,14R,16S,17R,21S)-8,17,21-trihydroxy-6-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,8,10,13,18,18-hexamethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.377 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 680.377 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 680.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5736584000000002 |
| Inchi | InChI=1S/C36H56O12/c1-16(14-37)8-17-11-35(6,45)29-22(46-17)12-33(4)28-20(39)9-18-19(36(28,7)24(40)13-34(29,33)5)10-21(30(44)32(18,2)3)47-31-27(43)26(42)25(41)23(15-38)48-31/h8-9,17,19-23,25-31,37-39,41-45H,10-15H2,1-7H3/b16-8+/t17-,19-,20+,21+,22-,23-,25-,26+,27-,28+,29+,30+,31-,33+,34-,35+,36-/m1/s1 |
| Smiles | C/C(=C\[C@@H]1C[C@]([C@H]2[C@H](O1)C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3[C@H](C=C5[C@H]4C[C@@H]([C@@H](C5(C)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)C)(C)O)/CO |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:cmaup_ingredients