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

• ChemBase ID: 157793
• Molecular Formular: C30H50O2
• Molecular Mass: 442.7168
• Monoisotopic Mass: 442.38108084
• SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)CO)C)C)(C)C)O
• Canonical SMILES: OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C
• InChI: InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
• InChIKey: PSZDOEIIIJFCFE-OSQDELBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol
• IUPAC Traditional name: erythrodiol
• Synonyms: Olean-12-ene-3β,28-diol; Erythrodiol; 齐墩果烷-12-烯-3β,28-二醇; 高根二醇

Database IDs

• CAS Number: 545-48-2
• EC Number: 208-890-4
• MDL Number: MFCD00017294
• Beilstein Number: 2340203
• PubChem SID: 24846293; 162251930
• PubChem CID: 101761

CALCULATED PROPERTIES

• Acid pKa: 18.920778
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.12237
• LogD (pH = 7.4): 6.12237
• Log P: 6.12237
• Molar Refractivity: 133.682 cm^3
• Polarizability: 53.36447 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 230-231 °C(lit.)

Safety Information

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

Pharmacology Properties

• Gene Information: mouse ... Nos2(18126)

Product Information

• Purity: ≥97.0% (HPLC); 98.0
• Grade: analytical standard
• Empirical Formula (Hill Notation): C30H50O2

DETAILS

Sigma Aldrich - 09258

Application
reference material for the analytical determination of olive oil