(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

• ChemBase ID: 306009
• Molecular Formular: C30H52O
• Molecular Mass: 428.73328
• Monoisotopic Mass: 428.40181628
• 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)CCCC(C)C)C)C)C3)(C)C)O
• Canonical SMILES: CC(CCC[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)C
• InChI: InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1
• InChIKey: YABASAWVVRQMEU-YBXTVTTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[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)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• Synonyms: Cycloartanol

Database IDs

• CAS Number: 4657-58-3

CALCULATED PROPERTIES

• Acid pKa: 19.489408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.953242
• LogD (pH = 7.4): 7.953242
• Log P: 7.953242
• Molar Refractivity: 131.1832 cm^3
• Polarizability: 53.01224 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.5