(2S,5R,7S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-10-en-12-one

• ChemBase ID: 207588
• Molecular Formular: C27H44O2
• Molecular Mass: 400.63706
• Monoisotopic Mass: 400.33413065
• SMILES: C12=C3C([C@@]4([C@@H](CC3)C[C@@H](CC4)O)C)CC[C@@]1([C@H](CC2=O)[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC(=O)C2=C3C(CC[C@]12C)[C@@]1(C)CC[C@H](C[C@@H]1CC3)O)C)C
• InChI: InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-23,28H,6-16H2,1-5H3/t18-,19+,20-,22?,23-,26+,27-/m1/s1
• InChIKey: LINVVMHRTUSXHL-NXWFTLIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,7S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-10-en-12-one
• IUPAC Traditional name: (2S,5R,7S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-10-en-12-one

Database IDs

• PubChem SID: 164263498
• PubChem CID: 16401875

CALCULATED PROPERTIES

• Polarizability: 48.014973 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 18.296377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.401948
• LogD (pH = 7.4): 6.401948
• Log P: 6.401948
• Molar Refractivity: 121.0431 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds