(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 hexadecanoate

• ChemBase ID: 190695
• Molecular Formular: C35H51NO5
• Molecular Mass: 565.78314
• Monoisotopic Mass: 565.37672374
• SMILES: [C@]123[C@@]4(C(N(CC3)CC=C)Cc3c1c(OC2C(=O)CC4)c(OC(=O)CCCCCCCCCCCCCCC)cc3)O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)Oc1ccc2c3c1OC1[C@@]43CCN(C(C2)[C@]4(O)CCC1=O)CC=C
• InChI: InChI=1S/C35H51NO5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-30(38)40-28-19-18-26-25-29-35(39)21-20-27(37)33-34(35,31(26)32(28)41-33)22-24-36(29)23-4-2/h4,18-19,29,33,39H,2-3,5-17,20-25H2,1H3/t29?,33?,34-,35+/m0/s1
• InChIKey: NCPCVVREADBAPY-GDEOCJONSA-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 hexadecanoate
• 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 hexadecanoate

Database IDs

• PubChem SID: 164246605
• PubChem CID: 16397580

CALCULATED PROPERTIES

• Acid pKa: 13.559408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.7648892
• LogD (pH = 7.4): 7.4880915
• Log P: 8.010976
• Molar Refractivity: 162.3136 cm^3
• Polarizability: 64.13478 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds