Gaudichaudione H
PubChem CID: 57345562
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| Compound Synonyms | Gaudichaudione H, (1S,2S,13R,15R)-6,8-dihydroxy-13-methoxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo(11.4.1.02,11.02,15.04,9)octadeca-4,6,8,11-tetraene-10,14-dione, (1S,2S,13R,15R)-6,8-dihydroxy-13-methoxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione, CHEMBL2013058, 214491-41-5 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,13R,15R)-6,8-dihydroxy-13-methoxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C29H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NROYLORRLOZTAW-POBVQFHHSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -4.278 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.761 |
| Compound Name | Gaudichaudione H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.963154133333335 |
| Inchi | InChI=1S/C29H34O7/c1-15(2)8-9-17-19(30)12-20(31)22-23(32)18-13-27(34-7)14-21-26(5,6)36-28(25(27)33,11-10-16(3)4)29(18,21)35-24(17)22/h8,10,12-13,21,30-31H,9,11,14H2,1-7H3/t21-,27-,28-,29+/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C[C@@]4(C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)CC=C(C)C)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Oligantha (Plant) Rel Props:Source_db:cmaup_ingredients