(4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-dione

• ChemBase ID: 305643
• Molecular Formular: C30H46O3
• Molecular Mass: 454.68444
• Monoisotopic Mass: 454.34469533
• SMILES: C1C(=O)[C@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C)C(=O)CC(C1)(C)C)C)C)C)(C)CO
• Canonical SMILES: OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1=O)(C)C)C)C)C
• InChI: InChI=1S/C30H46O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-22,31H,9-18H2,1-7H3/t20-,21+,22+,26+,27-,28+,29+,30+/m0/s1
• InChIKey: AKFPPARWAOGYCP-QMTZRBPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-dione
• IUPAC Traditional name: (4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,10,12,12a,14,14a-dodecahydropicene-3,9-dione
• Synonyms: Melilotigenin B

Database IDs

• CAS Number: 91269-84-0

CALCULATED PROPERTIES

• Acid pKa: 14.954959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.018614
• LogD (pH = 7.4): 6.018614
• Log P: 6.018614
• Molar Refractivity: 133.5529 cm^3
• Polarizability: 52.866886 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder