(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

• ChemBase ID: 304314
• Molecular Formular: C30H50O2
• Molecular Mass: 442.7168
• Monoisotopic Mass: 442.38108084
• SMILES: C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CCC(C(=C)C)O)C)C)C3)(C)C)O
• Canonical SMILES: CC(=C)C(CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)O
• InChI: InChI=1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22?,23+,24+,25+,27-,28+,29-,30+/m1/s1
• InChIKey: MHGLNDDJLDJDBG-GSYFYXRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• IUPAC Traditional name: (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• Synonyms: 9,19-Cyclolanost-25-ene-3,24-diol; Cycloart-25-ene-3β,24-diol

Database IDs

• CAS Number: 10388-48-4

CALCULATED PROPERTIES

• Acid pKa: 17.996206
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.374785
• LogD (pH = 7.4): 6.374785
• Log P: 6.374785
• Molar Refractivity: 132.4762 cm^3
• Polarizability: 53.36447 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0