disodium (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl phosphate

• ChemBase ID: 183322
• Molecular Formular: C19H27Na2O5P
• Molecular Mass: 412.367981
• Monoisotopic Mass: 412.13914916
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OP(=O)([O-])[O-])C)C.[Na+].[Na+]
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2OP(=O)([O-])[O-])C)C.[Na+].[Na+]
• InChI: InChI=1S/C19H29O5P.2Na/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18;;/h11,14-17H,3-10H2,1-2H3,(H2,21,22,23);;/q;2*+1/p-2/t14?,15?,16?,17?,18-,19-;;/m0../s1
• InChIKey: MSEREKJUAXIVBI-ILUIOJHXSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl phosphate
• IUPAC Traditional name: disodium (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl phosphate

Database IDs

• PubChem SID: 164239232
• PubChem CID: 16395671

CALCULATED PROPERTIES

• Acid pKa: 1.8579173
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87082076
• LogD (pH = 7.4): 0.24062398
• Log P: 3.2418573
• Molar Refractivity: 93.0593 cm^3
• Polarizability: 37.32861 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 Na+
• Classification: Derivatives & analogs of Natural Compounds