1beta-Calcitriol
PubChem CID: 5283741
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| Compound Synonyms | Impurity B of Calcitriol, 66791-71-7, 1beta-Calcitriol, 1-epi-Calcitriol, 1-Epicalcitriol, NS 8, IR1PLU81NA, (1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol, CHEMBL4099875, 1,3-Cyclohexanediol, 4-methylene-5-((2E)-2-((1R,3aS,4E,7aR)-octahydro-1-((1R)-5-hydroxy-1,5-dimethylhexyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R,3R)-, 1beta,25-dihydroxyvitamin D3 / 1beta,25-dihydroxycholecalciferol, Epi-Calcitriol, (5Z,7E)-(1R,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol, 1beta,25-Dihydroxyvitamin-D3, UNII-IR1PLU81NA, Calcitriol impurity B [EP], 1beta,25-Dihydroxycholecalciferol, Calcitriol specified impurity B [EP], 1.BETA.-CALCITRIOL, SCHEMBL9048511, BDBM50241974, LMST03020266, MFCD22124486, AKOS030526871, CS-1176, 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1beta,3beta,5Z,7E)-, 1.BETA.,25-DIHYDROXYVITAMIN-D3, DA-49157, HY-13292, MS-27264, 1.BETA.,25-DIHYDROXYCHOLECALCIFEROL, CALCITRIOL IMPURITY B [EP IMPURITY], Q27280857, 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, (1.BETA.,3.BETA.,5Z,7E)- |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C27H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMRQFYUYWCNGIN-PEJFXWBPSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -5.02 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.167 |
| Compound Name | 1beta-Calcitriol |
| 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 |
| Esol | -5.221305200000002 |
| Inchi | InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25-,27-/m1/s1 |
| Smiles | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@H](C3=C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients