24,25-Dihydroxyvitamin D
PubChem CID: 12895043
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 24,25-Dihydroxyvitamin D, (3R,6R)-6-[(1R,3aS,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol, (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol, 24,25-dihydroxyvitamin D3, 24,25-Dihydroxycholecalciferol, 24,25-dihydroxyvitamin, CHEBI:89324, Q27161510, (3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol, (6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 5.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Vitamin D and derivatives |
| Molecular Formula | C27H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCKJYANJHNLEEP-OIMXRAFZSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.625 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 4.358 |
| Synonyms | (3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol, 24,25-Dihydroxycholecalciferol, 24,25-Dihydroxyvitamin, 24,25-Dihydroxyvitamin D3, 24-Hydroxycalcidiol, Vitamin D, 24,25 Dihydroxyvitamin D3, (24R)-24,25-Dihydroxyvitamin D3, 24,25-Dihydroxyvitamin D 3, (3beta,5Z,7E,24R)-isomer, 24,25 Dihydroxycholecalciferol, Dihydroxyvitamin D3, 24,25, 24R,25-Dihydroxycholecalciferol, 24,25 Dihydroxyvitamin D 3, 24,25-Dihydroxyvitamin D 3, 24,25-Dihydroxy-vitamin D |
| Compound Name | 24,25-Dihydroxyvitamin D |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 416.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -5.1898052 |
| Inchi | InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22-,23-,24+,25?,27-/m1/s1 |
| Smiles | C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Vitamin D and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all