(1S,2R,5R,10R,11S,14R,15S)-14-acetyl-5-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl acetate

• ChemBase ID: 119260
• Molecular Formular: C26H36O5
• Molecular Mass: 428.56104
• Monoisotopic Mass: 428.25627425
• SMILES: C12=C[C@H](OC(=O)C)CC[C@@]1([C@@H]1[C@@H](C=C2C)[C@H]2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C)C
• InChI: InChI=1S/C26H36O5/c1-15-13-20-21(24(5)10-7-19(14-23(15)24)30-17(3)28)8-11-25(6)22(20)9-12-26(25,16(2)27)31-18(4)29/h13-14,19-22H,7-12H2,1-6H3/t19-,20-,21+,22+,24-,25+,26+/m1/s1
• InChIKey: SDHHPVPFUVQWKY-GASPXHKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,10R,11S,14R,15S)-14-acetyl-5-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl acetate
• IUPAC Traditional name: (1S,2R,5R,10R,11S,14R,15S)-14-acetyl-5-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl acetate
• Synonyms: (3R,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl diacetate

Database IDs

• PubChem SID: 162108051
• PubChem CID: 11869559

CALCULATED PROPERTIES

• Acid pKa: 17.829681
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7535312
• LogD (pH = 7.4): 3.7535312
• Log P: 3.7535312
• Molar Refractivity: 118.7043 cm^3
• Polarizability: 46.82533 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true