(Z)-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-enoic acid
PubChem CID: 101690780
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-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-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C34H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWPUDSYPVZVGNW-MFSWDVQPSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -3.042 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.319 |
| Compound Name | (Z)-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-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.3656028139534895 |
| Inchi | InChI=1S/C34H40O9/c1-16(2)9-10-19-26-18(12-13-31(4,5)41-26)24(35)22-25(36)23-28(40-8)20-15-21-32(6,7)43-33(29(20)37,14-11-17(3)30(38)39)34(21,23)42-27(19)22/h9,11-13,20-21,23,28,35H,10,14-15H2,1-8H3,(H,38,39)/b17-11-/t20-,21-,23?,28?,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)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