(1S,13S,15S)-6,7-dihydroxy-14,14-dimethyl-13,15-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione
PubChem CID: 118707669
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3314603 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,13S,15S)-6,7-dihydroxy-14,14-dimethyl-13,15-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-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 | 9.5 |
| Molecular Formula | C38H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYNZAJHRFWJBPW-IVQHQZAFSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.462 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.305 |
| Compound Name | (1S,13S,15S)-6,7-dihydroxy-14,14-dimethyl-13,15-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-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 | 600.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 600.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.75871701818182 |
| Inchi | InChI=1S/C38H48O6/c1-21(2)11-13-25(24(7)8)19-37-20-26(14-12-22(3)4)36(9,10)38(35(37)43,16-15-23(5)6)33(42)31-32(41)27-17-28(39)29(40)18-30(27)44-34(31)37/h11-12,15,17-18,25-26,39-40H,7,13-14,16,19-20H2,1-6,8-10H3/t25?,26-,37-,38+/m0/s1 |
| Smiles | CC(=CC[C@H]1C[C@]2(C3=C(C(=O)C4=CC(=C(C=C4O3)O)O)C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)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