(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyl-5-[(methylsulfanyl)methoxy]tetracyclo[8.7.0.02,7.011,15]heptadec-9-ene

• ChemBase ID: 305115
• Molecular Formular: C31H52OS
• Molecular Mass: 472.80898
• Monoisotopic Mass: 472.37388728
• SMILES: C1[C@@H](C[C@H]2[C@](C1)([C@@H]1C(=CC2)[C@H]2[C@](CC1)([C@H](CC2)[C@H](C)/C=C/[C@H](C(C)C)CC)C)C)OCSC
• Canonical SMILES: CSCO[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)CC)C)C)C
• InChI: InChI=1S/C31H52OS/c1-8-23(21(2)3)10-9-22(4)27-13-14-28-26-12-11-24-19-25(32-20-33-7)15-17-30(24,5)29(26)16-18-31(27,28)6/h9-10,12,21-25,27-29H,8,11,13-20H2,1-7H3/b10-9+/t22-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1
• InChIKey: WUEDKRJKKBLWOM-GVZLRVMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5S,7S,11R,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyl-5-[(methylsulfanyl)methoxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-ene
• IUPAC Traditional name: (1R,2S,5S,7S,11R,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyl-5-[(methylsulfanyl)methoxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-ene
• Synonyms: NPD-N; alpha-Spinasterol methylthiomethyl ether

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.823093
• LogD (pH = 7.4): 8.823093
• Log P: 8.823093
• Molar Refractivity: 147.7005 cm^3
• Polarizability: 58.260777 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder