gaudichaudiic acid I
PubChem CID: 10652060
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | gaudichaudiic acid I, CHEBI:65953, (2E)-4-[(1S,3aR,5R,16aR)-6-ethoxy-8-hydroxy-3,3,10,13,13-pentamethyl-15-(2-methylbut-3-en-2-yl)-7,17-dioxo-3a,4,5,6,6a,7-hexahydro-3H,13H-1,5-methanofuro[3,4-g]isochromeno[4,3-b]xanthen-1-yl]-2-methylbut-2-enoic acid, (2E)-4-((1S,3aR,5R,16aR)-6-ethoxy-8-hydroxy-3,3,10,13,13-pentamethyl-15-(2-methylbut-3-en-2-yl)-7,17-dioxo-3a,4,5,6,6a,7-hexahydro-3H,13H-1,5-methanofuro(3,4-g)isochromeno(4,3-b)xanthen-1-yl)-2-methylbut-2-enoic acid, Q27134454, (E)-4-[(1R,2R,21R,23S)-20-ethoxy-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,9(14),10,12,15-hexaen-23-yl]-2-methylbut-2-enoic acid, 321905-80-0 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-4-[(1R,2R,21R,23S)-20-ethoxy-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,9(14),10,12,15-hexaen-23-yl]-2-methylbut-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C40H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRWTUHQDTBWRSS-AACCTTACSA-N |
| Fcsp3 | 0.525 |
| Rotatable Bond Count | 7.0 |
| Compound Name | gaudichaudiic acid I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.314 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 670.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 670.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.86357828979592 |
| Inchi | InChI=1S/C40H46O9/c1-11-36(5,6)28-32-25(21-17-19(3)13-14-23(21)37(7,8)47-32)29(41)26-30(42)27-31(46-12-2)22-18-24-38(9,10)49-39(34(22)43,16-15-20(4)35(44)45)40(24,27)48-33(26)28/h11,13-15,17,22,24,27,31,41H,1,12,16,18H2,2-10H3,(H,44,45)/b20-15+/t22-,24-,27?,31?,39-,40-/m1/s1 |
| Smiles | CCOC1[C@H]2C[C@H]3[C@@]4(C1C(=O)C5=C(O4)C(=C6C(=C5O)C7=C(C=CC(=C7)C)C(O6)(C)C)C(C)(C)C=C)[C@@](C2=O)(OC3(C)C)C/C=C(\C)/C(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients