(1S,2R,5S,6S,7S,10S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase ID: 127110
• Molecular Formular: C30H52O
• Molecular Mass: 428.73328
• Monoisotopic Mass: 428.40181628
• SMILES: O[C@H]1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@H]([C@@H](/C=C(\C)/[C@H](C)C(C)C)C)[C@@]4(C)CC3)CC[C@H]2[C@@H]1C)C
• Canonical SMILES: CC([C@H](/C(=C/[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]([C@H]2C)O)C)/C)C)C
• InChI: InChI=1S/C30H52O/c1-18(2)21(5)19(3)17-20(4)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h17-18,20-28,31H,9-16H2,1-8H3/t20-,21-,22+,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1
• InChIKey: LPFIPZJIWTZLEY-NJXNNALLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,6S,7S,10S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC Traditional name: (1S,2R,5S,6S,7S,10S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• Synonyms: Dinosterol

Database IDs

• CAS Number: 58670-63-6
• PubChem SID: 162221433
• PubChem CID: 6441076
• Chemspider ID: 4945298
• Wikipedia Title: Dinosterol

CALCULATED PROPERTIES

• Acid pKa: 18.892607
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.0519
• LogD (pH = 7.4): 8.0519
• Log P: 8.0519
• Molar Refractivity: 134.1853 cm^3
• Polarizability: 53.517258 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false