(1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

• ChemBase ID: 154860
• Molecular Formular: C28H46O
• Molecular Mass: 398.66424
• Monoisotopic Mass: 398.35486609
• SMILES: C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC/C/2=C\C=C\1/C[C@H](CCC1=C)O)C
• Canonical SMILES: O[C@H]1CCC(=C)/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@@H](C(C)C)C)C)C)/C1
• InChI: InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/t20-,22+,25-,26+,27-,28+/m0/s1
• InChIKey: DIPPFEXMRDPFBK-FWTXJDITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• IUPAC Traditional name: (1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• Synonyms: (3β,5Z,7E)-9,10-Secoergosta-5,7,10(19)-trien-3-ol; 22,23-Dihydrovitamin D2; 22-Dihydroergocalciferol; Vitamin D4; 22,23-Dihydroergocalciferol

Database IDs

• CAS Number: 511-28-4
• EC Number: 208-127-5
• MDL Number: MFCD18781880
• PubChem SID: 162248998
• PubChem CID: 12444896

CALCULATED PROPERTIES

• Acid pKa: 18.384342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.41248
• LogD (pH = 7.4): 7.41248
• Log P: 7.41248
• Molar Refractivity: 127.7731 cm^3
• Polarizability: 50.09825 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 24/25-26-48/25
• Safety Statements: 28-36/37
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H330-H372
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P310
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C28H46O