(2R,5S,10S,13R,14R,15S)-2,15-dimethyl-14-[(1S)-1-[(2R,5R)-5-methylpiperidin-2-yl]ethyl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,13-diol

• ChemBase ID: 205437
• Molecular Formular: C27H45NO2
• Molecular Mass: 415.6517
• Monoisotopic Mass: 415.34502969
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)C[C@H]([C@@H]1[C@@H]([C@@H]1NC[C@@H](CC1)C)C)O)C
• Canonical SMILES: C[C@@H]1CC[C@@H](NC1)[C@H]([C@H]1[C@H](O)CC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
• InChI: InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21?,22?,23-,24-,25+,26+,27+/m1/s1
• InChIKey: IRRHFODGOMSPEE-CGXHNUINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,10S,13R,14R,15S)-2,15-dimethyl-14-[(1S)-1-[(2R,5R)-5-methylpiperidin-2-yl]ethyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,13-diol
• IUPAC Traditional name: (2R,5S,10S,13R,14R,15S)-2,15-dimethyl-14-[(1S)-1-[(2R,5R)-5-methylpiperidin-2-yl]ethyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,13-diol

Database IDs

• PubChem SID: 164261347
• PubChem CID: 16401375

CALCULATED PROPERTIES

• Acid pKa: 14.912102
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.74518716
• LogD (pH = 7.4): 1.0732689
• Log P: 3.9809103
• Molar Refractivity: 123.824 cm^3
• Polarizability: 49.353035 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds