7-Nor-Ergosterolide
PubChem CID: 50899854
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| Compound Synonyms | 7-Nor-Ergosterolide, CHEBI:70332, CHEMBL1631979, DTXSID201099280, 1175710-03-8, Q27138673, (1R,3aR,5aS,7S,9aS,11aR)-1-[(1R)-1,5-dimethyl-4-methylene-hexyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one, (1R,3aR,5aS,7S,9aS,11aR)-1-[(1R)-1,5-Dimethyl-4-methylenehexyl]-2,3,3a,5a,6,7,8,9,9a,10,11,11a-dodecahydro-7-hydroxy-9a,11a-dimethylbenz[d]indeno[4,5-b]pyran-5(1H)-one, (1R,3aR,5aS,7S,9aS,11aR)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,3a,5a,6,7,8,9,9a,10,11,11a-dodecahydrobenzo[c]cyclopenta[h]chromen-5(1H)-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3aR,5aS,7S,9aS,11aR)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C27H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPMCJHRCQLXGPP-GOZBUJHGSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -6.232 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.566 |
| Compound Name | 7-Nor-Ergosterolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 414.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.308006000000001 |
| Inchi | InChI=1S/C27H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-24-22(12-14-26(20,21)5)27(6)13-11-19(28)15-23(27)25(29)30-24/h16,18-21,23,28H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21+,23-,26-,27-/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2OC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Conifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all