(1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 305407
• Molecular Formular: C29H44O
• Molecular Mass: 408.65906
• Monoisotopic Mass: 408.33921603
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)[C@H](C)/C=C/[C@H](C(=C)C)CC)C)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]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18,20-21,24-27H,2,7,10-17H2,1,3-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: BLMXNQVGERRIAW-LPJPOILFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: Stigmasta-4,22,25-trien-3-one

Database IDs

• CAS Number: 848669-09-0

CALCULATED PROPERTIES

• Acid pKa: 19.087824
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.702155
• LogD (pH = 7.4): 7.702155
• Log P: 7.702155
• Molar Refractivity: 129.6088 cm^3
• Polarizability: 50.65172 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder