(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase ID: 188564
• Molecular Formular: C32H58NO4P
• Molecular Mass: 551.780981
• Monoisotopic Mass: 551.41034597
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OP(=O)([O-])OCC[N+](C)(C)C)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OP(=O)(OCC[N+](C)(C)C)[O-])C)C
• InChI: InChI=1S/C32H58NO4P/c1-23(2)10-9-11-24(3)28-14-15-29-27-13-12-25-22-26(37-38(34,35)36-21-20-33(6,7)8)16-18-31(25,4)30(27)17-19-32(28,29)5/h12,23-24,26-30H,9-11,13-22H2,1-8H3/t24-,26+,27+,28-,29+,30+,31+,32-/m1/s1
• InChIKey: MWEZHNCHKXEIBJ-RWFZIKKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-(trimethylazaniumyl)ethyl phosphate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-(trimethylammonio)ethyl phosphate

Database IDs

• PubChem SID: 164244474
• PubChem CID: 12068499

CALCULATED PROPERTIES

• Acid pKa: 1.845547
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2470975
• LogD (pH = 7.4): 5.2471914
• Log P: 3.2235916
• Molar Refractivity: 168.7827 cm^3
• Polarizability: 62.961082 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds