disodium (1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 208359
• Molecular Formular: C21H29Na2O7P
• Molecular Mass: 470.404061
• Monoisotopic Mass: 470.14462846
• SMILES: [C@]12([C@@](C(=O)COP(=O)([O-])[O-])(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C.[Na+].[Na+]
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-])C)C.[Na+].[Na+]
• InChI: InChI=1S/C21H31O7P.2Na/c1-19-8-5-14(22)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,24)18(23)12-28-29(25,26)27;;/h11,15-17,24H,3-10,12H2,1-2H3,(H2,25,26,27);;/q;2*+1/p-2/t15-,16+,17+,19+,20+,21+;;/m1../s1
• InChIKey: XCOICSWQMDZEJZ-CVFABNEESA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: disodium (1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164264269
• PubChem CID: 16402207

CALCULATED PROPERTIES

• Acid pKa: 1.1762065
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.0112143075
• LogD (pH = 7.4): -1.1089884
• Log P: 2.4603653
• Molar Refractivity: 104.437 cm^3
• Polarizability: 41.77708 Å^3
• Polar Surface Area: 126.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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