(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-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: 10553724
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| Compound Synonyms | CHEMBL494254 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Is Pains | False |
| Molecular Formula | C34H55NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPPXHWNYUFYKQS-BVRPFHMCSA-N |
| Fcsp3 | 0.8823529411764706 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-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 |
| Brenk Violation | True |
| Monoisotopic Mass | 509.423 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 509.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.817977800000003 |
| Inchi | InChI=1S/C34H55NO2/c1-9-10-21-35-28(37)31(5)18-17-30(4)19-20-33(7)23(24(30)22-31)11-12-26-32(6)15-14-27(36)29(2,3)25(32)13-16-34(26,33)8/h11,24-26H,9-10,12-22H2,1-8H3,(H,35,37)/t24-,25-,26+,30+,31+,32-,33+,34+/m0/s1 |
| Smiles | CCCCNC(=O)[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2C1)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients