gaudichaudiic acid H
PubChem CID: 10722982
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| Compound Synonyms | gaudichaudiic acid H, CHEBI:65952, (2E)-4-[(1S,3aR,5R,16aR)-8-hydroxy-6-methoxy-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)-8-hydroxy-6-methoxy-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, Q27134453, (E)-4-[(1R,2R,21R,23S)-16-hydroxy-20-methoxy-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, 321905-79-7 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-4-[(1R,2R,21R,23S)-16-hydroxy-20-methoxy-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 | 6.2 |
| Is Pains | False |
| Molecular Formula | C39H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKJQNWPJVMSWAZ-KWMSECQZSA-N |
| Fcsp3 | 0.5128205128205128 |
| Rotatable Bond Count | 6.0 |
| Compound Name | gaudichaudiic acid H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.299 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 656.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 656.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.613286400000001 |
| Inchi | InChI=1S/C39H44O9/c1-11-35(4,5)27-31-24(20-16-18(2)12-13-22(20)36(6,7)46-31)28(40)25-29(41)26-30(45-10)21-17-23-37(8,9)48-38(33(21)42,15-14-19(3)34(43)44)39(23,26)47-32(25)27/h11-14,16,21,23,26,30,40H,1,15,17H2,2-10H3,(H,43,44)/b19-14+/t21-,23-,26?,30?,38-,39-/m1/s1 |
| Smiles | CC1=CC2=C(C=C1)C(OC3=C(C4=C(C(=O)C5C([C@H]6C[C@H]7[C@]5(O4)[C@@](C6=O)(OC7(C)C)C/C=C(\C)/C(=O)O)OC)C(=C23)O)C(C)(C)C=C)(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients