(1R,13R,15S)-13-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,7-dihydroxy-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: 162887369
Connections displayed (default: 10).
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| 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 | (1R,13R,15S)-13-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,7-dihydroxy-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 | 9.5 |
| Molecular Formula | C38H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGCMKPCZTWCOGS-NUCZSOOLSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.769 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.336 |
| Compound Name | (1R,13R,15S)-13-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,7-dihydroxy-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 | 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 | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.74611701818182 |
| Inchi | InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)16-17-37-21-26(14-13-23(3)4)36(8,9)38(35(37)43,18-15-24(5)6)34-31(33(37)42)32(41)27-19-28(39)29(40)20-30(27)44-34/h11,13,15-16,19-20,26,39-40H,10,12,14,17-18,21H2,1-9H3/b25-16+/t26-,37-,38+/m0/s1 |
| Smiles | CC(=CCC/C(=C/C[C@@]12C[C@@H](C([C@@](C1=O)(C3=C(C2=O)C(=O)C4=CC(=C(C=C4O3)O)O)CC=C(C)C)(C)C)CC=C(C)C)/C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Velutinum (Plant) Rel Props:Source_db:cmaup_ingredients