(22E,24R)-ergosta-5alpha,6alpha-epoxide-8,22-diene-3beta,7alpha-diol
PubChem CID: 12019948
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| Compound Synonyms | 16250-61-6, (22E,24R)-ergosta-5alpha,6alpha-epoxide-8,22-diene-3beta,7alpha-diol, Ergosta-8,22-diene-3,7-diol, 5,6-epoxy-, (3beta,5alpha,6alpha,7alpha,22E)-, CHEBI:70339, DTXSID601275129, Q27138680, 5I+/-,6I+/--Epoxyergosta-8,22-diene-3I(2),7I+/--diol, 5alpha,6alpha-epoxy-(22e)-ergosta-8,22-dien-3beta,7alpha-diol, (3beta,5alpha,6alpha,7alpha,22E)-5,6-epoxyergosta-8,22-diene-3,7-diol, (2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C28H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCIZFQVDNDHRPP-WOIVZMLFSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.152 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.624 |
| Compound Name | (22E,24R)-ergosta-5alpha,6alpha-epoxide-8,22-diene-3beta,7alpha-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.465573400000001 |
| Inchi | InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21-,24-,25-,26+,27+,28-/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2[C@@H]([C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Conifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Source_db:cmaup_ingredients