(1S,2S,4R,6S,8S,9R,10R,13S,14R,16S,17R,21S)-8,16,17,21-tetrahydroxy-6-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,8,10,13,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-12-one
PubChem CID: 44139483
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| Compound Synonyms | CHEMBL540694 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4R,6S,8S,9R,10R,13S,14R,16S,17R,21S)-8,16,17,21-tetrahydroxy-6-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,8,10,13,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-12-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C30H46O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANCYFADAQNJBNP-QYOHCCLNSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1S,2S,4R,6S,8S,9R,10R,13S,14R,16S,17R,21S)-8,16,17,21-tetrahydroxy-6-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,8,10,13,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.324 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 518.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7680842000000023 |
| Inchi | InChI=1S/C30H46O7/c1-15(14-31)8-16-11-29(6,36)24-21(37-16)12-27(4)23-19(32)9-17-18(10-20(33)25(35)26(17,2)3)30(23,7)22(34)13-28(24,27)5/h8-9,16,18-21,23-25,31-33,35-36H,10-14H2,1-7H3/b15-8+/t16-,18-,19+,20+,21-,23+,24+,25+,27+,28-,29+,30-/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)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