Harunmadagascarin D
PubChem CID: 44421664
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| Compound Synonyms | harunmadagascarin D, (1S,13R,15S)-8,10,15-trihydroxy-6,14,14-trimethyl-1,5-bis(3-methylbut-2-enyl)tetracyclo(11.3.1.02,11.04,9)heptadeca-2,4,6,8,10-pentaene-12,17-dione, (1S,13R,15S)-8,10,15-trihydroxy-6,14,14-trimethyl-1,5-bis(3-methylbut-2-enyl)tetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene-12,17-dione, CHEMBL388188, 929692-80-8 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,13R,15S)-8,10,15-trihydroxy-6,14,14-trimethyl-1,5-bis(3-methylbut-2-enyl)tetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene-12,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRVDUEFDDRPHGV-ZSHJDDHQSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.799 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.95 |
| Compound Name | Harunmadagascarin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.309929171428574 |
| Inchi | InChI=1S/C30H36O5/c1-15(2)8-9-18-17(5)12-21(31)23-19(18)13-20-24(26(23)33)27(34)25-28(35)30(20,11-10-16(3)4)14-22(32)29(25,6)7/h8,10,12-13,22,25,31-33H,9,11,14H2,1-7H3/t22-,25-,30-/m0/s1 |
| Smiles | CC1=CC(=C2C(=C1CC=C(C)C)C=C3C(=C2O)C(=O)[C@H]4C(=O)[C@]3(C[C@@H](C4(C)C)O)CC=C(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients