(2'S,7'R,14'S,15'S)-2'-methoxy-15'-methyl-14'-(prop-1-yn-1-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-1'(17')-ene-7',14'-diol

• ChemBase ID: 182179
• Molecular Formular: C24H34O5
• Molecular Mass: 402.52376
• Monoisotopic Mass: 402.24062419
• SMILES: C12=CC[C@]3(C(C2CC[C@@]2([C@@]1(CCC1(C2)OCCO1)OC)O)CC[C@]3(C#CC)O)C
• Canonical SMILES: CC#C[C@]1(O)CCC2[C@]1(C)CC=C1C2CC[C@@]2([C@]1(OC)CCC1(C2)OCCO1)O
• InChI: InChI=1S/C24H34O5/c1-4-8-21(25)11-7-18-17-5-10-22(26)16-23(28-14-15-29-23)12-13-24(22,27-3)19(17)6-9-20(18,21)2/h6,17-18,25-26H,5,7,9-16H2,1-3H3/t17?,18?,20-,21-,22+,24-/m0/s1
• InChIKey: MIKKTKLYAJCNPM-LXDNXDNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,7'R,14'S,15'S)-2'-methoxy-15'-methyl-14'-(prop-1-yn-1-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-1'(17')-ene-7',14'-diol
• IUPAC Traditional name: (2'S,7'R,14'S,15'S)-2'-methoxy-15'-methyl-14'-(prop-1-yn-1-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-1'(17')-ene-7',14'-diol

Database IDs

• PubChem SID: 164238089
• PubChem CID: 16395380

CALCULATED PROPERTIES

• Acid pKa: 13.4227495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8007383
• LogD (pH = 7.4): 2.800738
• Log P: 2.8007383
• Molar Refractivity: 110.284 cm^3
• Polarizability: 43.281662 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds