octadecyl (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate

• ChemBase ID: 152277
• Molecular Formular: C48H82O4
• Molecular Mass: 723.16228
• Monoisotopic Mass: 722.6213111
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]3[C@@]4(CC[C@@H](C3(C)C)O)C)C)[C@@H]2C1)C)C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
• InChI: InChI=1S/C48H82O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-52-42(51)45(5)30-29-44(4)31-32-47(7)36(37(44)35-45)34-38(49)41-46(6)27-26-40(50)43(2,3)39(46)25-28-48(41,47)8/h34,37,39-41,50H,9-33,35H2,1-8H3/t37-,39-,40-,41+,44+,45-,46-,47+,48+/m0/s1
• InChIKey: WNIFXKPDILJURQ-JKPOUOEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
• IUPAC Traditional name: octadecyl (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylate
• Synonyms: Stearyl glycyrrhetinate; 硬脂醇甘草亭酸酯

Database IDs

• CAS Number: 13832-70-7
• EC Number: 419-580-5
• MDL Number: MFCD00674112
• Beilstein Number: 7612541
• PubChem SID: 162246422; 24873373
• PubChem CID: 10700068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 13.725082
• LogD (pH = 7.4): 13.725082
• Log P: 13.725082
• Molar Refractivity: 217.3252 cm^3
• Polarizability: 86.74213 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false
• Acid pKa: 19.48942

PROPERTIES

Physical Property

• Melting Point: 70-77 °C

Safety Information

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

Product Information

• Purity: ≥95.0%
• Empirical Formula (Hill Notation): C48H82O4

DETAILS

Sigma Aldrich - 50515

Packaging
10 g in poly bottle