(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-yl acetate

• ChemBase ID: 305066
• Molecular Formular: C31H50O2
• Molecular Mass: 454.7275
• Monoisotopic Mass: 454.38108084
• 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)OC(=O)C
• Canonical SMILES: CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)C
• InChI: InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-10,12,20-21,23-25,27-29H,8,11,13-19H2,1-7H3/b10-9+/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1
• InChIKey: VQLULFBGTFJDEB-LSEHKVPYSA-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-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-yl acetate
• IUPAC Traditional name: (1R,2S,5S,7S,11R,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-yl acetate
• Synonyms: NPD; alpha-Spinasterol acetate

Database IDs

• CAS Number: 4651-46-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.923681
• LogD (pH = 7.4): 7.923681
• Log P: 7.923681
• Molar Refractivity: 140.0342 cm^3
• Polarizability: 55.23524 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder