2-hydroxypropane-1,3-bis(aminium) bis((1S,2S,14S,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carboxylate)

• ChemBase ID: 194772
• Molecular Formular: C49H74N2O15
• Molecular Mass: 931.11626
• Monoisotopic Mass: 930.50891968
• SMILES: [C@@]12(C(CC(CC2)O)(CCC2C3([C@@]([C@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)C(=O)[O-].[C@@]12(C(CC(CC2)O)(CCC2C3([C@@]([C@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)C(=O)[O-].[NH3+]CC(O)C[NH3+]
• Canonical SMILES: OC1CC[C@]2(C(C1)(O)CCC1[C@@H]2CC[C@]2(C1(O)CC[C@H]2C1=CC(=O)OC1)C)C(=O)[O-].OC1CC[C@]2(C(C1)(O)CCC1[C@@H]2CC[C@]2(C1(O)CC[C@H]2C1=CC(=O)OC1)C)C(=O)[O-].[NH3+]CC(C[NH3+])O
• InChI: InChI=1S/2C23H32O7.C3H10N2O/c2*1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27;4-1-3(6)2-5/h2*10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27);3,6H,1-2,4-5H2/t2*14?,15-,16-,17?,20+,21?,22+,23?;/m00./s1
• InChIKey: PZKIBENMEYNHHL-PUQVIGDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,3-bis(aminium) bis((1S,2S,14S,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carboxylate)
• IUPAC Traditional name: 2-hydroxypropane-1,3-bis(aminium) bis((1S,2S,14S,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carboxylate)

Database IDs

• PubChem SID: 164250682
• PubChem CID: 16398399

CALCULATED PROPERTIES

• Acid pKa: 4.3106766
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.19601506
• LogD (pH = 7.4): -2.3502038
• Log P: 1.0269535
• Molar Refractivity: 117.6794 cm^3
• Polarizability: 42.3263 Å^3
• Polar Surface Area: 127.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2-hydroxypropane-1,3-diaminium
• Classification: Derivatives & analogs of Natural Compounds