4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-({3-[bis(2-hydroxyethyl)amino]propyl}imino)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 207914
• Molecular Formular: C30H48N2O7
• Molecular Mass: 548.71132
• Monoisotopic Mass: 548.34615189
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)/C=N/CCCN(CCO)CCO)C)O
• Canonical SMILES: OCCN(CCO)CCC/N=C/[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C30H48N2O7/c1-27-7-4-24-25(30(27,38)10-6-23(27)21-17-26(36)39-19-21)5-9-29(37)18-22(35)3-8-28(24,29)20-31-11-2-12-32(13-15-33)14-16-34/h17,20,22-25,33-35,37-38H,2-16,18-19H2,1H3/b31-20+/t22-,23+,24-,25+,27+,28-,29-,30-/m0/s1
• InChIKey: MKRWCAIQWFEWRD-CPXDYVAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-({3-[bis(2-hydroxyethyl)amino]propyl}imino)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-({3-[bis(2-hydroxyethyl)amino]propyl}imino)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164263824
• PubChem CID: 16401986

CALCULATED PROPERTIES

• Acid pKa: 7.246378
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.389537
• LogD (pH = 7.4): -2.2826948
• Log P: -2.134868
• Molar Refractivity: 148.3398 cm^3
• Polarizability: 58.259144 Å^3
• Polar Surface Area: 143.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds