(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-tert-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide
PubChem CID: 10649352
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| Compound Synonyms | CHEMBL522693 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | JVQWGVXKERTTBS-DPVXMGEMSA-N |
| Fcsp3 | 0.8823529411764706 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Compound Name | (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-tert-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 509.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 509.423 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 509.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-tert-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -7.779877800000001 |
| Inchi | InChI=1S/C34H55NO2/c1-28(2,3)35-27(37)31(7)18-17-30(6)19-20-33(9)22(23(30)21-31)11-12-25-32(8)15-14-26(36)29(4,5)24(32)13-16-34(25,33)10/h11,23-25H,12-21H2,1-10H3,(H,35,37)/t23-,24-,25+,30+,31+,32-,33+,34+/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)C(=O)NC(C)(C)C |
| Xlogp | 7.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C34H55NO2 |
- 1. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients