(4aS,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-1,3-dione
PubChem CID: 14010969
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| Compound Synonyms | 18674-43-6, (4aS,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-1,3-dione, CHEMBL469862 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aS,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C30H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRHVBEUEHIVQFL-TZXKWDITSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -6.059 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.334 |
| Compound Name | (4aS,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.700715200000002 |
| Inchi | InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h9,20-22H,10-18H2,1-8H3/t20-,21-,22-,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C(=O)CC(=O)C5(C)C)C)C)[C@@H]1CC(CC2)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Polyandra (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Banophora Polyandra (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dodonaea Polyandra (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Euptelea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Megacarpaea Polyandra (Plant) Rel Props:Reference: