(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-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: 10766120
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| Compound Synonyms | CHEMBL491485 |
|---|---|
| Topological Polar Surface Area | 60.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-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 | 1.0 |
| Xlogp | 6.5 |
| Is Pains | False |
| Molecular Formula | C30H47NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWFPSTQGLCPDBV-FUQFICMISA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-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 | 453.361 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 453.361 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 453.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.694608200000002 |
| Inchi | InChI=1S/C30H47NO2/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)32)9-8-19-20-18-27(4,24(31)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H2,31,33)/t20-,21-,22+,26+,27+,28-,29+,30+/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)N |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients