Showing Metabocard for previtamin D3 (BASm0000180)
| Common Name | Previtamin d3 |
|---|---|
| Description | Previtamin D3 is an intermediate in the production of Vitamin D. |
| Structure | |
| Molecular Formula | C27H44O |
| Average Mass | 384.63770 |
| Monoisotopic Mass | 384.33922 |
| IUPAC Name | (1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol |
| Traditional Name | (1s)-3-[(z)-2-[(1r,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol |
| CAS Registry Number | 1173-13-3 |
| SMILES | CC1=C(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)CC1 |
| InChI Identifier | InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26?,27-/m1/s1 |
| InChI Key | YUGCAAVRZWBXEQ-QEYGBBHESA-N |
| CHEBI ID | CHEBI:8403 |
| HMDB ID | HMDB0006500 |
| State | Not Available |
| Water Solubility | 3.74e-04 g/l |
| logP | 7.38 |
| logS | -6.01 |
| pKa (Strongest Acidic) | 18.31 |
| pKa (Strongest Basic) | -1.35 |
| Hydrogen Acceptor Count | 1 |
| Hydrogen Donor Count | 1 |
| Polar Surface Area | 20.23 Ų |
| Rotatable Bond Count | 7 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 124.30 m³·mol⁻¹ |
| Polarizability | 48.05 |