(1S,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-10-yl tridecanoate

• ChemBase ID: 191120
• Molecular Formular: C32H45NO5
• Molecular Mass: 523.7034
• Monoisotopic Mass: 523.32977355
• SMILES: [C@]123[C@@]4(C(N(CC3)CC=C)Cc3c1c(OC2C(=O)CC4)c(OC(=O)CCCCCCCCCCCC)cc3)O
• Canonical SMILES: CCCCCCCCCCCCC(=O)Oc1ccc2c3c1OC1[C@@]43CCN(C(C2)[C@]4(O)CCC1=O)CC=C
• InChI: InChI=1S/C32H45NO5/c1-3-5-6-7-8-9-10-11-12-13-14-27(35)37-25-16-15-23-22-26-32(36)18-17-24(34)30-31(32,28(23)29(25)38-30)19-21-33(26)20-4-2/h4,15-16,26,30,36H,2-3,5-14,17-22H2,1H3/t26?,30?,31-,32+/m0/s1
• InChIKey: DUDUQJDKARDUEM-OOQFGOPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18)-trien-10-yl tridecanoate
• IUPAC Traditional name: (1S,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18)-trien-10-yl tridecanoate

Database IDs

• PubChem SID: 164247030
• PubChem CID: 16397623

CALCULATED PROPERTIES

• Acid pKa: 13.559408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.431183
• LogD (pH = 7.4): 6.1543856
• Log P: 6.67727
• Molar Refractivity: 148.5106 cm^3
• Polarizability: 58.608868 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds