(4aR,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,2,4a,6a,6b,9,9,12a-octamethyl-10-[(methylsulfanyl)methoxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-13-one

• ChemBase ID: 305652
• Molecular Formular: C32H52O2S
• Molecular Mass: 500.81908
• Monoisotopic Mass: 500.3688019
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1=O)[C@H]1[C@](CC2)(C)CCC(C1)(C)C)C)C)C)(C)C)OCSC
• Canonical SMILES: CSCO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C
• InChI: InChI=1S/C32H52O2S/c1-27(2)14-15-29(5)16-17-31(7)21(22(29)19-27)18-23(33)26-30(6)12-11-25(34-20-35-9)28(3,4)24(30)10-13-32(26,31)8/h18,22,24-26H,10-17,19-20H2,1-9H3/t22-,24-,25-,26+,29+,30-,31+,32+/m0/s1
• InChIKey: GREHYYBBVPBZGH-BJFAYYBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,2,4a,6a,6b,9,9,12a-octamethyl-10-[(methylsulfanyl)methoxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-13-one
• IUPAC Traditional name: (4aR,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,2,4a,6a,6b,9,9,12a-octamethyl-10-[(methylsulfanyl)methoxy]-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picen-13-one
• Synonyms: β-Amyrenonol methylthiomethyl ether

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.180174
• LogD (pH = 7.4): 8.180174
• Log P: 8.180174
• Molar Refractivity: 149.3691 cm^3
• Polarizability: 59.641716 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder