3-O-[[(4aR,5R,6S,7R,8aR)-5-[(3R)-5-acetyloxy-3-(acetyloxymethyl)pentyl]-7-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl] 1-O-methyl propanedioate
PubChem CID: 163044230
Connections displayed (default: 10).
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-O-[[(4aR,5R,6S,7R,8aR)-5-[(3R)-5-acetyloxy-3-(acetyloxymethyl)pentyl]-7-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl] 1-O-methyl propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C28H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLHXNXNTISQVTR-WGDVDAMASA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.561 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.494 |
| Compound Name | 3-O-[[(4aR,5R,6S,7R,8aR)-5-[(3R)-5-acetyloxy-3-(acetyloxymethyl)pentyl]-7-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl] 1-O-methyl propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.575736200000002 |
| Inchi | InChI=1S/C28H44O9/c1-18-23(31)15-28(5)22(17-37-26(33)14-25(32)34-6)8-7-9-24(28)27(18,4)12-10-21(16-36-20(3)30)11-13-35-19(2)29/h8,18,21,23-24,31H,7,9-17H2,1-6H3/t18-,21-,23-,24-,27+,28+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC[C@H](CCOC(=O)C)COC(=O)C)CCC=C2COC(=O)CC(=O)OC)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Trimera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Leucolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solidago Spathulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vaccinium Ashei (Plant) Rel Props:Source_db:cmaup_ingredients