(4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-one

• ChemBase ID: 151376
• Molecular Formular: C30H50O
• Molecular Mass: 426.7174
• Monoisotopic Mass: 426.38616622
• SMILES: C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]1[C@]2(CC[C@@]2([C@@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C)C)C)C)C
• Canonical SMILES: O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C
• InChI: InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
• InChIKey: OFMXGFHWLZPCFL-SVRPQWSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-one
• IUPAC Traditional name: friedlein
• Synonyms: DA-friedooleanan-3-one; Friedelan-3-one; Friedelin; 木栓酮; 软木三萜酮; 无羁萜

Database IDs

• CAS Number: 559-74-0
• EC Number: 209-205-1
• MDL Number: MFCD00017296
• Beilstein Number: 1916451
• PubChem SID: 24888367; 162245530
• PubChem CID: 91472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.116281
• LogD (pH = 7.4): 8.116281
• Log P: 8.116281
• Molar Refractivity: 130.2091 cm^3
• Polarizability: 52.46146 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 262-265 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 99.0
• Grade: purum; technical grade
• Empirical Formula (Hill Notation): C30H50O

DETAILS

Sigma Aldrich - 855022

General description
Major triterpene constituent of cork
Packaging
1 g in glass bottle