(1S,6R,8R,11R,12S,15S,16R,19S,21R)-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,19-diol

• ChemBase ID: 304735
• Molecular Formular: C30H50O2
• Molecular Mass: 442.7168
• Monoisotopic Mass: 442.38108084
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@](CC2)(C)CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CC[C@H](C3(C)C)O)C)C)(C)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C
• InChI: InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24+,25-,28-,29+,30-/m0/s1
• InChIKey: FMUNNDDBCLRMSL-DRRPMNBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R,8R,11R,12S,15S,16R,19S,21R)-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-3-ene-8,19-diol
• IUPAC Traditional name: (1S,6R,8R,11R,12S,15S,16R,19S,21R)-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-3-ene-8,19-diol
• Synonyms: 21-Episerratenediol

Database IDs

• CAS Number: 1449-06-5

CALCULATED PROPERTIES

• Acid pKa: 19.489433
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.316851
• LogD (pH = 7.4): 6.316851
• Log P: 6.316851
• Molar Refractivity: 133.5487 cm^3
• Polarizability: 53.36447 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder