(1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

• ChemBase ID: 305337
• Molecular Formular: C30H50O3
• Molecular Mass: 458.7162
• Monoisotopic Mass: 458.37599546
• SMILES: C1C(=O)C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CC[C@H](C(C)(C)O)O)C)C)C3)(C)C
• Canonical SMILES: C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC[C@H](C(O)(C)C)O
• InChI: InChI=1S/C30H50O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-22,24,32-33H,8-18H2,1-7H3/t19-,20-,21+,22+,24-,27-,28+,29-,30+/m1/s1
• InChIKey: JCGYBQRUVSZLCH-FDIVVELCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-one
• IUPAC Traditional name: (1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-one
• Synonyms: 24,25-Dihydroxycycloartan-3-one

Database IDs

• CAS Number: 155060-48-3

CALCULATED PROPERTIES

• Acid pKa: 13.849643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.9707513
• LogD (pH = 7.4): 5.9707513
• Log P: 5.9707513
• Molar Refractivity: 133.5585 cm^3
• Polarizability: 53.654438 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0