(1S,13S,15R)-6,7-dihydroxy-13-[(2S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione
PubChem CID: 118707663
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3314596 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,15R)-6,7-dihydroxy-13-[(2S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C38H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEGWCWSOMOLCAP-SATKQSCPSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.005 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.291 |
| Compound Name | (1S,13S,15R)-6,7-dihydroxy-13-[(2S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.164473444444447 |
| Inchi | InChI=1S/C38H48O7/c1-20(2)11-12-25-19-37(18-24(22(5)6)15-27(39)23(7)8)33(43)31-32(42)26-16-28(40)29(41)17-30(26)45-34(31)38(35(37)44,36(25,9)10)14-13-21(3)4/h11,13,16-17,24-25,27,39-41H,5,7,12,14-15,18-19H2,1-4,6,8-10H3/t24-,25-,27?,37-,38+/m1/s1 |
| Smiles | CC(=CC[C@@H]1C[C@@]2(C(=O)C3=C([C@@](C2=O)(C1(C)C)CC=C(C)C)OC4=CC(=C(C=C4C3=O)O)O)C[C@@H](CC(C(=C)C)O)C(=C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients