(1S,2S,5S,7S,10R,11S,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

• ChemBase ID: 110150
• Molecular Formular: C27H48O
• Molecular Mass: 388.66942
• Monoisotopic Mass: 388.37051616
• SMILES: CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• Canonical SMILES: CC(CCC[C@@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)C
• InChI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
• InChIKey: QYIXCDOBOSTCEI-OFCXPOQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol
• Synonyms: COPROSTAN-3α-OL

Database IDs

• CAS Number: 360-68-9
• PubChem SID: 162095575
• PubChem CID: 637621

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.5184684
• LogD (pH = 7.4): 7.5184684
• Log P: 7.5184684
• Molar Refractivity: 119.7665 cm^3
• Polarizability: 48.212616 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213924

MP Biomedicals Rare Chemical collection