(6S,6aR,12aS,13S)-5,8,11,14-tetrahydroxy-6,13-bis(2-methylprop-1-enyl)-6,6a,12a,13-tetrahydropentacene-1,4,7,12-tetrone
PubChem CID: 162952677
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6S,6aR,12aS,13S)-5,8,11,14-tetrahydroxy-6,13-bis(2-methylprop-1-enyl)-6,6a,12a,13-tetrahydropentacene-1,4,7,12-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C30H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGAXFFFRGULXQE-KSWFMABOSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.809 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.946 |
| Compound Name | (6S,6aR,12aS,13S)-5,8,11,14-tetrahydroxy-6,13-bis(2-methylprop-1-enyl)-6,6a,12a,13-tetrahydropentacene-1,4,7,12-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 514.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.176370210526318 |
| Inchi | InChI=1S/C30H26O8/c1-11(2)9-13-19-21(29(37)25-17(33)7-5-15(31)23(25)27(19)35)14(10-12(3)4)22-20(13)28(36)24-16(32)6-8-18(34)26(24)30(22)38/h5-10,13-14,19,21,31,33,36,38H,1-4H3/t13-,14-,19-,21+/m0/s1 |
| Smiles | CC(=C[C@H]1[C@@H]2[C@H]([C@@H](C3=C1C(=C4C(=O)C=CC(=O)C4=C3O)O)C=C(C)C)C(=O)C5=C(C=CC(=C5C2=O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients