Nutiducol
PubChem CID: 46883424
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| Compound Synonyms | nutiducol, CHEMBL1079527 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,12S)-17-[(2E)-3,7-dimethylocta-2,6-dienyl]-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C27H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGXPCZPZSRMJEW-TVOGELLKSA-N |
| Fcsp3 | 0.4074074074074074 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Nutiducol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.209 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 434.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.649198400000001 |
| Inchi | InChI=1S/C27H30O5/c1-16(2)6-5-7-17(3)8-9-18-22(28-4)11-10-19-26(18)29-14-21-20-12-24-25(31-15-30-24)13-23(20)32-27(19)21/h6,8,10-13,21,27H,5,7,9,14-15H2,1-4H3/b17-8+/t21-,27-/m1/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC2=C1OC[C@H]3[C@@H]2OC4=CC5=C(C=C34)OCO5)OC)/C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients