(E)-4-[(1S,2S,17S,19R)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enal
PubChem CID: 101690779
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-4-[(1S,2S,17S,19R)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enal |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C34H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSPHEZYRWQNMDW-VQWOAMBZSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -3.484 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.752 |
| Compound Name | (E)-4-[(1S,2S,17S,19R)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.231067485714288 |
| Inchi | InChI=1S/C34H40O8/c1-17(2)9-10-20-27-19(12-13-31(4,5)40-27)25(36)23-26(37)24-29(39-8)21-15-22-32(6,7)42-33(30(21)38,14-11-18(3)16-35)34(22,24)41-28(20)23/h9,11-13,16,21-22,24,29,36H,10,14-15H2,1-8H3/b18-11+/t21-,22-,24?,29?,33-,34-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C(C4C3=O)OC)C(=O)[C@@]5(OC6(C)C)C/C=C(\C)/C=O)O)C=CC(O2)(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients