(1S,2R,5S,11R,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-5-ol

• ChemBase ID: 125529
• Molecular Formular: C29H48O
• Molecular Mass: 412.69082
• Monoisotopic Mass: 412.37051616
• SMILES: O[C@@H]1CC2=CC=C3[C@H](CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)[C@@]2(C)CC1
• Canonical SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C
• InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,21-,23+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: ARVGMISWLZPBCH-XHVHEOSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,11R,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,9-dien-5-ol
• IUPAC Traditional name: 7-dehydrositosterol
• Synonyms: 7-Dehydrositosterol

Database IDs

• CAS Number: 521-04-0
• PubChem SID: 162219879
• PubChem CID: 5283634; 101740
• Chemspider ID: 4446728
• Wikipedia Title: 7-Dehydrositosterol

CALCULATED PROPERTIES

• Acid pKa: 18.270805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.438897
• LogD (pH = 7.4): 7.438897
• Log P: 7.438897
• Molar Refractivity: 130.6161 cm^3
• Polarizability: 51.43686 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false