(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 dodecanoate

• ChemBase ID: 191015
• Molecular Formular: C31H43NO5
• Molecular Mass: 509.67682
• Monoisotopic Mass: 509.31412348
• SMILES: [C@]123[C@@]4(C(N(CC3)CC=C)Cc3c1c(OC2C(=O)CC4)c(OC(=O)CCCCCCCCCCC)cc3)O
• Canonical SMILES: CCCCCCCCCCCC(=O)Oc1ccc2c3c1OC1[C@@]43CCN(C(C2)[C@]4(O)CCC1=O)CC=C
• InChI: InChI=1S/C31H43NO5/c1-3-5-6-7-8-9-10-11-12-13-26(34)36-24-15-14-22-21-25-31(35)17-16-23(33)29-30(31,27(22)28(24)37-29)18-20-32(25)19-4-2/h4,14-15,25,29,35H,2-3,5-13,16-21H2,1H3/t25?,29?,30-,31+/m0/s1
• InChIKey: COVBJJPHWQNPOR-LEORWWDZSA-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 dodecanoate
• 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 dodecanoate

Database IDs

• PubChem SID: 164246925
• PubChem CID: 16397612

CALCULATED PROPERTIES

• Acid pKa: 13.559408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9866145
• LogD (pH = 7.4): 5.709817
• Log P: 6.2327013
• Molar Refractivity: 143.9096 cm^3
• Polarizability: 56.767487 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds