Dibothrioclinin II
PubChem CID: 11785002
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| Compound Synonyms | Dibothrioclinin II, (+/-)-(11RS,12RS,25RS,27SR)-3,3,7,17,21-pentamethyl-4,12,18,26- tetraoxaheptacyclo[15.11.1.0^2,15^.0^5,14^.0^6,11^.0^19,28^.0^20,25^] nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,15R,17R)-3,3,7,17,21-pentamethyl-4,12,18,26-tetraoxaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C30H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWMLMQWHPIAPEG-CQAUVWNBSA-N |
| Fcsp3 | 0.4 |
| Logs | -6.389 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.634 |
| Compound Name | Dibothrioclinin II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.825708711111113 |
| Inchi | InChI=1S/C30H28O6/c1-14-8-6-10-18-20(14)25-22(27(31)33-18)16-12-30(5)13-17(24(16)29(3,4)35-25)23-26(36-30)21-15(2)9-7-11-19(21)34-28(23)32/h6-11,16-17,24H,12-13H2,1-5H3/t16-,17+,24-,30-/m0/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C3=C2O[C@@]4(C[C@H]3[C@@H]5[C@@H](C4)C6=C(C7=C(C=CC=C7OC6=O)C)OC5(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gerbera Piloselloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all